Search Results

1.  Xiang, H. J.; Huang, B.; Kan, E.; Wei, S. H.; Gong, X. G. (2013). Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach. Article No. 118702. Physical Review Letters. Vol. 110(11), 15 March 2013; 4 pp.; NREL Report No. JA-5900-58577. http://dx.doi.org/10.1103/PhysRevLett.110.118702

2.  Huang, B.; Xiang, H.; Xu, Q.; Wei, S. H. (2013). Overcoming the Phase Inhomogeneity in Chemically Functionalized Graphene: The Case of Graphene Oxides. Article No. 085501. Physical Review Letters. Vol. 110(8), 22 February 2013; 5 pp.; NREL Report No. JA-5900-58332. http://dx.doi.org/10.1103/PhysRevLett.110.085501

3.  Peng, H.; Li, J.; Wei, S. H. (2013). Chemical Trends of Magnetic Interaction in Mn-Doped III-V Semiconductors. Article No. 122409. Applied Physics Letters. Vol. 102(12), 25 March 2013; 3 pp.; NREL Report No. JA-5900-58118. http://dx.doi.org/10.1063/1.4799164

4.  Chen, S.; Walsh, A.; Gong, X. G.; Wei, S. H. (2013). Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth-Abundant Solar Cell Absorbers. Advanced Materials. Vol. 25(11), 20 March 2013; pp. 1522-1539; NREL Report No. JA-5900-57365. http://dx.doi.org/10.1002/adma.201203146

5.  Deng, H. X.; Wei, S. H.; Li, S. S.; Li, J.; Walsh, A. (2013). Electronic Origin of the Conductivity Imbalance Between Covalent and Ionic Amorphous Semiconductors. Article No. 125203. Physical Review. B, Condensed Matter and Materials Physics. Vol. 87(12), 15 March 2013; 5 pp.; NREL Report No. JA-5900-58273. http://dx.doi.org/10.1103/PhysRevB.87.125203

6.  Liu, H. R.; Yang, J. H.; Zhang, Y. Y.; Chen, S. Y.; Walsh, A.; Xiang, H. J.; Gong, X. A.; Wei, S. H. (2013). Prediction of (TiO2)x(Cu2O)y Alloys for Efficient Photoelectrochemical Water Splitting. Physical Chemistry Chemical Physics. Vol. 15(6), 14 February 2013; pp. 1778-1781; NREL Report No. JA-5900-58067. http://dx.doi.org/10.1039/C2CP44484D

7.  Liu, H. R.; Yang, J. H.; Xiang, H. J.; Gong, X. G.; Wei, S. H. (2013). Origin of the Superior Conductivity of Perovskite Ba(Sr)SnO3. Article No. 112109. Applied Physics Letters. Vol. 102(11), 18 March 2013; 5 pp.; NREL Report No. JA-5900-56185. http://dx.doi.org/10.1063/1.4798325

8.  Dvorak, M.; Wei, S. H.; Wu, Z. (2013). Origin of the Variation of Exciton Binding Energy in Semiconductors. Article No. 016402. Physical Review Letters. Vol. 110(1), 4 January 2013; 5 pp.; NREL Report No. JA-5900-57572. http://dx.doi.org/10.1103/PhysRevLett.110.016402

9.  Zhao, Y.; Wei, S. H. (2012). Boron-Based Layered Structures for Energy Storage. Abstract No. ENFL-567. American Chemical Society. Abstracts of Papers of the 244th ACS National Meeting, 19-23 August 2012, Philadelphia, Pennsylvania. Washington, DC: American Chemical Society (ACS) 1 pg.; NREL Report No. AB-5900-56381.

10.  Yin, W. J.; Wei, S. H.; Al-Jassim, M. M.; Yan, Y. F. (2012). Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis. Article No. 201201(R). Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(20), 15 May 2012; 5 pp.; NREL Report No. JA-5900-55686. http://dx.doi.org/10.1103/PhysRevB.85.201201

11.  Xiang, H. J.; Huang, B.; Li, Z. Y.; Wei, S. H.; Yang, J. L.; Gong, X. G. (2012). Ordered Semiconducting Nitrogen-Graphene Alloys. Article No. 011003. Physical Review X. Vol. 2(1), January - March 2012; 7 pp.; NREL Report No. JA-5900-55927. http://dx.doi.org/10.1103/PhysRevX.2.011003

12.  Huang, B.; Xiang, H. J.; Yu, J. J.; Wei, S. H. (2012). Effective Control of the Charge and Magnetic States of Transition-Metal Atoms on Single-Layer Boron Nitride. Article No. 206802. Physical Review Letters. Vol. 108(20), 18 May 2012; 5 pp.; NREL Report No. JA-5900-55675. http://dx.doi.org/10.1103/PhysRevLett.108.206802

13.  Huang, B.; Xu, Q.; Wei, S. H. (2012). Graphene Adsorbed on Corundum Surface: Clean Interface and Band Gap Opening. Paper No. MRSF11-1407-AA15-51. Carbon Nanotubes, Graphene and Related Nanostructures - 2012: Proceedings of the Materials Research Society Symposium, 28 November - 2 December 2011, Boston, Massachusetts. Materials Research Society Symposium Proceedings, Vol. 1407. Warrendale, PA: Materials Research Society (MRS) 4 pp.; NREL Report No. CP-5900-55676. http://dx.doi.org/10.1557/opl.2012.467

14.  Wang, Z. T.; Chen, S.; Duan, X. M.; Wei, S. H.; Sun, D. Y.; Gong, X. G. (2012). Strain Effect on the Diffusion of Interstitial Mn in GaAs. Journal of Physics: Condensed Matter. Vol. 24(21), 30 May 2012; 5 pp.; NREL Report No. JA-5900-55684. http://dx.doi.org/10.1088/0953-8984/24/21/215801

15.  Li, C.; Li, J.; Li, S. S.; Xia, J. B.; Wei, S. H. (2012). Selection Rule of Preferred Doping Site for n-Type Oxides. Article No. 262109. Applied Physics Letters. Vol. 100(26), 25 June 2012; 4 pp.; NREL Report No. JA-5900-54191. http://dx.doi.org/10.1063/1.4731766

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16.  Wei, S. H.; Xu, Q.; Huang, B.; Zhao, Y.; Yan, Y.; Noufi, R. (2012). Stability and Electronic Structures of CuxS Solar Cell Absorbers: Preprint. 5 pp.; NREL Report No. CP-5900-54143.

17.  Yang, J. H.; Li, Z. L.; Lu, X. Z.; Whangbo, M. H.; Wei, S. H.; Gong, X. G.; Xiang, H. J. (2012). Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity in Cu2OSeO3. Article No. 107203. Physical Review Letters. Vol. 109(10), 7 September 2012; 5 pp.; NREL Report No. JA-5900-56830. http://dx.doi.org/10.1103/PhysRevLett.109.107203

18.  Wei, S. H.; Xu, Q.; Huang, B.; Zhao, Y.; Yan, Y.; Noufi, R. (2012). Stability and Electronic Structures of CuxS Solar Cell Absorbers. [Proceedings] 38th IEEE Photovoltaic Specialists Conference (PVSC '12), 3-8 June 2012, Austin, Texas. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE) pp. 000118-000120; NREL Report No. CP-5900-56900. http://dx.doi.org/10.1109/PVSC.2012.6317581

19.  Gessert, T. A.; Burst, J. M.; Ma, J.; Wei, S. H.; Kuciauskas, D.; Barnes, T. M.; Duenow, J. N.; Young, M. R.; Rance, W. L.; Li, J. V.; Dippo, P. (2012). Response of Cds/CdTe Devices to Te Exposure of Back Contact. [Proceedings] 38th IEEE Photovoltaic Specialists Conference (PVSC '12), 3-8 June 2012, Austin, Texas. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE) pp. 003212-003216; NREL Report No. CP-5200-56930. http://dx.doi.org/10.1109/PVSC.2012.6318261

20.  Yin, W. J.; Ma, J.; Wei, S. H.; Al-Jassim, M. M.; Yan, Y. F. (2012). Comparative Study of Defect Transition Energy Calculation Methods: The Case of Oxygen Vacancy in In2O3 and ZnO. Article No. 045211. Physical Review. B, Condensed Matter and Materials Physics. Vol. 86(4), 15 July 2012; 5 pp.; NREL Report No. JA-5900-56364. http://dx.doi.org/10.1103/PhysRevB.86.045211

21.  Xu, Q.; Huang, B.; Zhao, Y.; Yan, Y.; Noufi, R.; Wei, S. H. (2012). Crystal and Electronic Structures of CuxS Solar Cell Absorbers. Article No. 061906. Applied Physics Letters. Vol. 100(6), 6 February 2012; 4 pp.; NREL Report No. JA-5900-53981. http://dx.doi.org/10.1063/1.3682503

22.  Kang, J.; Zhu, J. Y.; Curtis, C.; Blake, D.; Glatzmaier, G.; Kim, Y. H.; Wei, S. H. (2012). Atomically Abrupt Liquid-Oxide Interface Stabilized by Self-Regulated Interfacial Defects: The Case of Al/Al2O3 Interfaces. Article No. 226105. Physical Review Letters. Vol. 108(22), 1 June 2012; 5 pp.; NREL Report No. JA-5900-53769. http://dx.doi.org/10.1103/PhysRevLett.108.226105

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23.  Gessert, T. A.; Burst, J. M.; Ma, J.; Wei, S. H.; Kuciauskas, D.; Barnes, T. M.; Duenow, J. N.; Young, M. R.; Rance, W. L.; Li, J. V.; Dippo, P. (2012). Response of Cds/CdTe Devices to Te Exposure of Back Contact: Preprint. 7 pp.; NREL Report No. CP-5200-54106.

24.  Deng, H. X.; Li, S. S.; Li, J. B.; Wei, S. H. (2012). Effect of Hydrogen Passivation on the Electronic Structure of Ionic Semiconductor Nanostructures. Article No. 195328. Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(19), 15 May 2012; 5 pp.; NREL Report No. JA-5900-55805. http://dx.doi.org/10.1103/PhysRevB.85.195328

25.  Feng, C.; Yin, W. J.; Nie, J.; Zu, X.; Huda, M. N.; Wei, S. H.; Al-Jassim, M. M.; Turner, J. A.; Yan, Y. (2012). Electronic and Optical Properties of CoX2O4 (X=Al, Ga, In) Alloys. Article No. 023901. Applied Physics Letters. Vol. 100(2), 9 January 2012; 4 pp.; NREL Report No. JA-5200-54303. http://dx.doi.org/10.1063/1.3676039

26.  Shen, L.; Yang, S. W.; Xiang, S.; Liu, T.; Zhao, B.; Ng, M. F.; Goettlicher, J.; Yi, J.; Li, S.; Wang, L.; Ding, J.; Chen, B.; Wei, S. H.; Feng, Y. P. (2012). Origin of Long-Range Ferromagnetic Ordering in Metal-Organic Frameworks with Antiferromagnetic Dimeric-Cu(II) Building Units. Journal of the American Chemical Society. Vol. 134(41), 17 October 2012; pp. 17286-17290; NREL Report No. JA-5900-57178. http://dx.doi.org/10.1021/ja3077654

27.  Bak, J. H.; Le, V. D.; Kang, J.; Wei, S. H.; Kim, Y. H. (2012). First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks. Journal of Physical Chemistry C. Vol. 116(13), 5 April 2012; pp. 7386-7392; NREL Report No. JA-5900-55323. http://dx.doi.org/10.1021/jp210985a

28.  Zhao, Y.; Wei, S. H. (2012). Boron-Based Layered Structures for Energy Storage. Preprints of Papers -- American Chemical Society, Division of Energy and Fuels. Vol. 57(2), August 2012; Washington, DC: American Chemical Society (ACS) pg. 547; NREL Report No. CP-5900-57201.

29.  Kang, J.; Zhu, J.; Curtis, C.; Blake, D.; Glatzmaier, G.; Kim, Y. H.; Wei, S. H. (2012). Carrier-Mediated Long-Range Ferromagnetism in Electron-Doped Fe-C4 and Fe-N4 Incorporated Graphene. Article No. 165403. Physical Review. B, Condensed Matter and Materials Physics. Vol. 86(16), 15 October 2012; 5 pp.; NREL Report No. JA-5900-57006. http://dx.doi.org/10.1103/PhysRevB.86.165403

30.  Walsh, A.; Chen, S. Y.; Wei, S. H.; Gong, X. G. (2012). Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4. Advanced Energy Materials. Vol. 2(4), April 2012; pp. 400-409; NREL Report No. JA-5900-55527. http://dx.doi.org/10.1002/aenm.201100630

31.  Ban, C.; Yin, W. J.; Tang, H.; Wei, S. H.; Yan, Y.; Dillon, A. C. (2012). Novel Codoping Approach for Enhancing the Performance of LiFePO4 Cathodes. Advanced Energy Materials. Vol. 2(8), August 2012; pp. 1028-1032; NREL Report No. JA-5900-56357. http://dx.doi.org/10.1002/aenm.201200085

32.  Feng, C. B.; Yin, W. J.; Nie, J. L.; Zu, X. T.; Huda, M. N.; Wei, S. H.; Al-Jassim, M. M.; Turner, J. A.; Yan, Y. F. (2012). Strong Asymmetrical Doping Properties of Spinel CoAl2O4. Article No. 093723. Journal of Applied Physics. Vol. 111(9), 1 May 2012; 7 pp.; NREL Report No. JA-5200-55806. http://dx.doi.org/10.1063/1.4716025

33.  Yang, J. H.; Zhai, Y. T.; Liu, H. R.; Xiang, H. J.; Gong, X. G.; Wei, S. H. (2012). Si3AlP: A New Promising Material for Solar Cell Absorber. Journal of the American Chemical Society. Vol. 134(30), 1 August 2012; pp. 12653-12657; NREL Report No. JA-5900-56560. http://dx.doi.org/10.1021/ja303892a

34.  Wu, Y.; Chen, G.; Wei, S. H.; Al-Jassim, M.; Yan, Y. (2012). Unusual Nonlinear Strain Dependence of Valence-Band Splitting in ZnO. Article No. 155205. Physical Review. B, Condensed Matter and Materials Physics. Vol. 86(15), 15 October 2012; 5 pp.; NREL Report No. JA-5900-57319. http://dx.doi.org/10.1103/PhysRevB.86.155205

35.  Li, Y. F.; Yin, W. J.; Deng, R.; Chen, R.; Chen, J.; Yan, Q. Y.; Yao, B.; Sun, H. D.; Wei, S. H.; Wu, T. (2012). Realizing a SnO2-Based Ultraviolet Light-Emitting Diode via Breaking the Dipole-Forbidden Rule. NPG Asia Materials. Vol. 4, 9 November 2012; 6 pp.; NREL Report No. JA-5200-57693. http://dx.doi.org/10.1038/am.2012.56

36.  Zhao, Y.; Ban, C.; Kang, J.; Santhanagopalan, S.; Kim, G. H.; Wei, S. H.; Dillon, A. C. (2012). P-Type Doping of Lithium Peroxide with Carbon Sheets. Article No. 023903. Applied Physics Letters. Vol. 101(2), 9 July 2012; 4 pp.; NREL Report No. JA-2700-55037. http://dx.doi.org/10.1063/1.4733480

37.  Chen, S. Y.; Wang, L. W.; Walsh, A.; Gong, X. G.; Wei, S. H. (2012). Abundance of CuZn + SnZn and 2CuZn + SnZn Defect Clusters in Kesterite Solar Cells. Article No. 223901. Applied Physics Letters. Vol. 101(22), 26 November 2012; 4 pp.; NREL Report No. JA-5900-57805. http://dx.doi.org/10.1063/1.4768215

38.  Feng, C.; Yin, W. J.; Nie, J.; Zu, X.; Huda, M. N.; Wei, S. H.; Al-Jassim, M. M.; Yan, Y. (2012). Possible Effects of Oxygen in Te-Rich ..sigma..3 (112) Grain Boundaries in CdTe. Solid State Communications. Vol. 152(18), September 2012; pp. 1744-1747; NREL Report No. JA-5200-55145. http://dx.doi.org/10.1016/j.ssc.2012.05.006

39.  Yang, J. H.; Zhai, Y.; Liu, H.; Xiang, H.; Gong, X.; Wei, S. H. (2012). Si3AIP: A New Promising Material for Solar Cell Absorbers. Preprints of Papers -- American Chemical Society, Division of Energy and Fuels. Vol. 57(2), August 2012; Washington, DC: American Chemical Society (ACS) pp. 525-526; NREL Report No. CP-5900-57210.

40.  Kang, J.; Zhu, J.; Wei, S.. H.; Schwegler, E.; Kim, Y. H. (2012). Persistent Medium-Range Order and Anomalous Liquid Properties of Al 1-xCux Alloys. Article No. 115901. Physical Review Letters. Vol. 108(11), 16 March 2012; 5 pp.; NREL Report No. JA-5900-54997. http://dx.doi.org/10.1103/PhysRevLett.108.115901

41.  Wei, S. H.; Chen, S.; Walsh, A.; Gong, X. (2012). Advances in Materials Modelling of Kesterite Thin-Film Solar Cells. Proceedings of the World Renewable Energy Forum, 13-17 May 2012, Denver, Colorado (CD-ROM). Boulder, CO: American Solar Energy Society (ASES) 16 pp.; NREL Report No. PR-5900-54927.

42.  Kang, J.; Jung, Y. S.; Wei, S. H.; Dillon, A. C. (2012). Implications of the Formation of Small Polarons in Li2O2 for Li-Air Batteries. Article No. 035210. Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(3), 15 January 2012; 5 pp.; NREL Report No. JA-5900-53770. http://dx.doi.org/10.1103/PhysRevB.85.035210

43.  Huang, B.; Xu, Q.; Wei, S. H. (2011). Theoretical Study of Corundum as an Ideal Gate Dielectric Material for Graphene Transistors. Article No. 155406. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(15), 15 October 2011; 5 pp.; NREL Report No. JA-5900-52510. http://dx.doi.org/10.1103/PhysRevB.84.155406

44.  Chen, S. Y.; Gong, X. G.; Duan, C. G.; Zhu, Z. Q.; Chu, J. H.; Walsh, A.; Yao, Y. G.; Ma, J.; Wei, S. H. (2011). Band Structure Engineering of Multinary Chalcogenide Topological Insulators. Article No. 245202. Physical Review. B, Condensed Matter and Materials Physics. Vol. 83(24), 15 June 2011; 5 pp.; NREL Report No. JA-5900-51799. http://dx.doi.org/10.1103/PhysRevB.83.245202

45.  Huang, B.; Yu, J.; Wei, S. H. (2011). Strain Control of Magnetism in Graphene Decorated by Transition-Metal Atoms. Article No. 075415. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(7), 15 August 2011; 4 pp.; NREL Report No. JA-5900-52509. http://dx.doi.org/10.1103/PhysRevB.84.075415

46.  Huang, B.; Xiang, H. J.; Wei, S. H. (2011). Controlling Doping in Graphene Through a SiC Substrate: a First-Principles Study. Article No. 161405(R). Physical Review. B, Condensed Matter and Materials Physics. Vol. 83(16), 15 April 2011; 4 pp.; NREL Report No. JA-5900-51364. http://dx.doi.org/10.1103/PhysRevB.83.161405

47.  Ma, J.; Wei, S. H.; Neale, N. R.; Nozik, A. J. (2011). Effect of Surface Passivation on Dopant Distribution in Si Quantum Dots: The Case of B and P Doping. Article No. 173103. Applied Physics Letters. Vol. 98(17), 25 April 2011; 3 pp.; NREL Report No. JA-5900-51366. http://dx.doi.org/10.1063/1.3583663

48.  Zhu, J.; Wei, S. H. (2011). Tuning Doping Site and Type by Strain: Enhanced p-type Doping in Li Doped ZnO. Solid State Communications. Vol. 151(20), October 2011; pp. 1437-1439; NREL Report No. JA-5900-52221. http://dx.doi.org/10.1016/j.ssc.2011.07.003

49.  Wu, Y.; Chen, G.; Wei, S. H.; Al-Jassim, M. M.; Yan, Y. (2011). Origin of Charge Separation in III-Nitride Nanowires under Strain. Article No. 3673323. Applied Physics Letters. Vol. 99(26), 26 December 2011; 3 pp.; NREL Report No. JA-5200-53368. http://dx.doi.org/10.1063/1.3673323

50.  Zhang, L.; Wei, S. H. (2011). Spatial Charge Distribution and Conductivities of the LaAlO3/SrTiO3 Interfaces: A Theoretical Study. Solid State Communications. Vol. 151(1), January 2011; pp. 21-23; NREL Report No. JA-5900-50889. http://dx.doi.org/10.1016/j.ssc.2010.10.033

51.  Chen, S.; Gong, X. G.; Walsh, A.; Wei, S. H. (2011). Structural, Electronic and Defect Properties of Cu2ZnSn(S,Se)4 Alloys. Paper No. 1370-YY0-06. Liu, L., Wei, S. H., and Rubio, A., et al., eds. Computational Semiconductor Materials Science - 2011: Proceedings of the Materials Research Society Symposium, 25 - 29 April 2011, San Francisco, California. Materials Research Society Symposium Proceedings, Vol. 1370. Warrendale, PA: Materials Research Society (MRS) pp. 55-66; NREL Report No. CP-5900-53936. http://dx.doi.org/10.1557/opl.2011.764

52.  Xu, Q.; Ban, C. M.; Dillon, A. C.; Wei, S. H.; Zhao, Y. F. (2011). First-Principles Study of Lithium Borocarbide as a Cathode Material for Rechargeable Li-Ion Batteries. Journal of Physical Chemistry Letters. Vol. 2(10), 19 May 2011; pp. 1129-1132; NREL Report No. JA-5900-51453. http://dx.doi.org/10.1021/jz200440m

53.  Kang, J.; Wei, S. H.; Zhu, K.; Kim, Y. H. (2011). First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO2 Anatase Nanosheets. Journal of Physical Chemistry C. Vol. 115(11), 24 March 2011; pp. 4909-4915; NREL Report No. JA-5900-50346. http://dx.doi.org/10.1021/jp1090125

54.  Zhai, Y. T.; Chen, S. Y.; Yang, J. H.; Xiang, H. J.; Gong, X. G.; Walsh, A.; Kang, J.; Wei, S. H. (2011). Structural Diversity and Electronic Properties of Cu2SnX3(X = S, Se): A First-Principles Investigation. Article No. 075213. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(7), 15 August 2011; 6 pp.; NREL Report No. JA-5900-52511. http://dx.doi.org/10.1103/PhysRevB.84.075213

55.  Wei, S. H.; Ma, J.; Gessert, T. A.; Chin, K. K. (2011). Carrier Density and Compensation in Semiconductors with Multi Dopants and Multi Transition Energy Levels: The Case of Cu Impurity in CdTe. [Proceedings] 37th IEEE Photovoltaic Specialists Conference (PVSC '11), 19-24 June 2011, Seattle, Washington. Piscataway, NJ: Institute of Electrical and Electronics Engineers, Inc. (IEEE) pp. 002833-002836; NREL Report No. CP-5200-55765. http://dx.doi.org/10.1109/pvsc.2011.6186535

56.  Duan, X. M.; Stampfl, C.; Bilek, M. M. M.; McKenzie, D. R.; Wei, S. H. (2011). Design of Shallow Acceptors in ZnO Through Early Transition Metals Codoped with N Acceptors. Article No. 085202. Physical Review. B, Condensed Matter and Materials Physics. Vol. 83(8), 15 February 2011; 8 pp.; NREL Report No. JA-5900-50089. http://dx.doi.org/10.1103/PhysRevB.83.085202

57.  Chen, S. Y.; Walsh, A.; Yang, J. H.; Gong, X. G.; Sun, L.; Yang, P. X.; Chu, J. H.; Wei, S. H. (2011). Compositional Dependence of Structural and Electronic Properties of Cu2ZnSn(S,Se)4 Alloys for Thin Film Solar Cells. Article No. 125201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 83(12), 15 March 2011; 5 pp.; NREL Report No. JA-5900-50088. http://dx.doi.org/10.1103/PhysRevB.83.125201

58.  Walsh, A.; Da Silva, J. L. F.; Wei, S. H. (2011). Multicomponent Transparent Conducting Oxides: Progress in Materials Modeling. Article No. 334210. Journal of Physics Condensed Matter. Vol. 23(33), 24 August 2011; 12 pp.; NREL Report No. JA-5900-50090. http://dx.doi.org/10.1088/0953-8984/23/33/334210

59.  Yang, J. H.; Chen, S. Y.; Xiang, H. J.; Gong, X. G.; Wei, S. H. (2011). First-Principles Study of Defect Properties of Zinc Blende MgTe. Article No. 235208. Physical Review. B, Condensed Matter and Materials Physics. Vol. 83(23), 15 June 2011; 8 pp.; NREL Report No. JA-5900-51181. http://dx.doi.org/10.1103/PhysRevB.83.235208

60.  Huang, B.; Wei, S. H. (2011). Comment on 'Mechanisms of Postsynthesis Doping of Boron Nitride Nanostructures with Carbon from First-Principles Simulations'. Article No. 239601. Physical Review Letters. Vol. 107(23), 2 December 2011; 1 pg.; NREL Report No. JA-5900-53702. http://dx.doi.org/10.1103/PhysRevLett.107.239601

61.  Yin, W. J.; Wei, S. H.; Al-Jassim, M. M.; Turner, J.; Yan, Y. F. (2011). Doping Properties of Monoclinic BiVO4 Studied by First-Principles Density-Functional Theory. Article No. 155102. Physical Review. B, Condensed Matter and Materials Physics. Vol. 83(15), 15 April 2011; 11 pp.; NREL Report No. JA-5200-50655. http://dx.doi.org/10.1103/PhysRevB.83.155102

62.  Ma, J.; Wei, S. H.; Gessert, T. A.; Chin, K. K. (2011). Carrier Density and Compensation in Semiconductors with Multiple Dopants and Multiple Transition Energy Levels: Case of Cu Impurities in CdTe. Article No. 245207. Physical Review. B, Condensed Matter and Materials Physics. Vol. 83(24), 15 June 2011; 7 pp.; NREL Report No. JA-5900-51587. http://dx.doi.org/10.1103/PhysRevB.83.245207

63.  Park, J. W.; Jang, H.; Kim, S.; Choi, S. H.; Lee, H.; Kang, J.; Wei, S. H. (2011). Microstructure, Optical Property, and Electronic Band Structure of Cuprous Oxide Thin Films. Article No. 103503. Journal of Applied Physics. Vol. 110(10), 15 November 2011; 8 pp.; NREL Report No. JA-5900-53794. http://dx.doi.org/10.1063/1.3660782

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64.  Repins, I.; Vora, N.; Beall, C.; Wei, S. H.; Yan, Y.; Romero, M.; Teeter, G.; Du, H.; To, B.; Young, M.; Noufi, R. (2011). Kesterites and Chalcopyrites: A Comparison of Close Cousins; Preprint. 14 pp.; NREL Report No. CP-5200-51286.

65.  Luo, X.; Yang, J.; Liu, H.; Wu, X.; Wang, Y.; Ma, Y.; Wei, S. H.; Gong, X.; Xiang, H. (2011). Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method. Journal of the American Chemical Society. Vol. 133(40), 12 October 2011; pp. 16285-16290; NREL Report No. JA-5900-53359. http://dx.doi.org/10.1021/ja2072753

66.  Wei, S. H.; Yan, Y. (2011). Chapter 13: Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors. Advanced Calculations for Defects in Materials: Electronic Structure Methods. Weinheim, Germany: Wiley-VCH Verlag & Co. pp. 213-239; NREL Report No. CH-5900-49606. http://dx.doi.org/10.1002/9783527638529.ch13

67.  Yin, W. J.; Wei, S. H.; Ban, C.; Wu, Z.; Al-Jassim, M. M.; Yan, Y. (2011). Origin of Bonding Between the SWCNT and the Fe3O4(001) Surface and the Enhanced Electrical Conductivity. Journal of Physical Chemistry Letters. Vol. 2(22), 17 November 2011; pp. 2853-2858; NREL Report No. JA-5200-53579. http://dx.doi.org/10.1021/jz201277s

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68.  Wei, S. H.; Ma, J.; Gessert, T. A.; Chin, K. K. (2011). Carrier Density and Compensation in Semiconductors with Multi Dopants and Multi Transition Energy Levels: The Case of Cu Impurity in CdTe: Preprint. 6 pp.; NREL Report No. CP-5200-50683.

69.  Repins, I.; Vora, N.; Beall, C.; Wei, S. H.; Yan, Y.; Romero, M.; Teeter, G.; Du, H.; To, B.; Young, M.; Noufi, R. (2011). Kesterites and Chalcopyrites: A Comparison of Close Cousins. Shahedipour-Sandvik, F., Bell, L.D., and Jones, K., et al., eds. Compound Semiconductors for Energy Applications and Environmental Sustainability - 2011: Proceedings of the Materials Research Society Symposium, 25 - 29 April 2011, San Francisco, California. Materials Research Society Symposium Proceedings, Vol. 1324. Warrendale, PA: Materials Research Society (MRS) 12 pp.; NREL Report No. CP-5200-53718. http://dx.doi.org/10.1557/opl.2011.844

70.  Yin, W. J.; Wei, S. H.; Al-Jassim, M. M.; Yan, Y. (2011). Prediction of the Chemical Trends of Oxygen Vacancy Levels in Binary Metal Oxides. Article No. 142109. Applied Physics Letters. Vol. 99(14), 3 October 2011; 3 pp.; NREL Report No. JA-5200-49292. http://dx.doi.org/10.1063/1.3647756

71.  Zhao, Y.; Ban, C.; Xu, Q.; Wei, S. H.; Dillon, A. C. (2011). Charge-Driven Structural Transformation and Valence Versatility of Boron Sheets in Magnesium Borides. Article No. 035406. Physical Review. B, Condensed Matter and Materials Physics. Vol. 83(3), 1 January 2011; 5 pp.; NREL Report No. JA-590-48932. http://dx.doi.org/10.1103/PhysRevB.83.035406

72.  Yin, W. J.; Wei, S. H.; Al-Jassim, M. M.; Yan, Y. (2011). Double-Hole-Mediated Coupling of Dopants and its Impact on Band Gap Engineering in TiO2. Article No. 066801. Physical Review Letters. Vol. 106(6), 11 February 2011; 4 pp.; NREL Report No. JA-5200-49654. http://dx.doi.org/10.1103/PhysRevLett.106.066801

73.  Zhu, J.; Wei, S. H. (2011). Overcoming Doping Bottleneck by Using Surfactant and Strain. Frontiers of Materials Science. Vol. 5(4), December 2011; pp. 335-341; NREL Report No. JA-5900-52711. http://dx.doi.org/10.1007/s11706-011-0148-y

74.  Huda, M. N.; Yan, Y.; Walsh, A.; Wei, S.; Turner, J. A.; Al-Jassim, M. M. (2010). Delafossite-Alloy Photoelectrodes for PEC Hydrogen Production: A Density Functional Theory Study. Paper No. 77700F. Idriss, H., Wang, H. eds. Solar Hydrogen and Nanotechnology V: Proceedings of SPIE, 3-5 August 2010, San Diego, California. Proceedings of SPIE - The International Society for Optical Engineering, Volume 7770. Bellingham, WA: SPIE - The International Society for Optical Engineering 10 pp.; NREL Report No. CP-520-49804. http://dx.doi.org/10.1117/12.859947

75.  Xiang, H. J.; Kan, E. J.; Wei, S. H.; Gong, X. G.; Whangbo, M. H. (2010). Thermodynamically Stable Single-Side Hydrogenated Graphene. Article No. 165425. Physical Review. B, Condensed Matter and Materials Physics. Vol. 82(16), 2010; 4 pp.; NREL Report No. JA-590-49832. http://dx.doi.org/10.1103/PhysRevB.82.165425

76.  Shi, T. T.; Li, Y. H.; Ma, Z. Q.; Qu, G. H.; Hong, F.; Xu, F.; Yan, Y.; Wei, S. H. (2010). First-Principles Study of Iron Segregation into Silicon ∑5 Grain Boundary. Article No. 093713. Journal of Applied Physics. Vol. 107(9), 2010; 3 pp.; NREL Report No. JA-520-48838. http://dx.doi.org/10.1063/1.3369390

77.  Zhang, L.; McMahon, W. E.; Wei, S. H. (2010). Passivation of Deep Electronic States of Partial Dislocations in GaAs: A Theoretical Study. Applied Physics Letters. Article No. 121912. Vol. 96(12), 2010; 3 pp.; NREL Report No. JA-590-46868. http://dx.doi.org/10.1063/3364140

78.  Chen, S.; Walsh, A.; Luo, Y.; Yang, J. H.; Gong, X. G.; Wei, S. H. (2010). Wurtzite-Derived Polytypes of Kesterite and Stannite Quaternary Chalcogenide Semiconductors. Article No. 195203. Physical Review. B, Condensed Matter and Materials Physics. Vol. 82(19), 2010; 8 pp.; NREL Report No. JA-5900-50254. http://dx.doi.org/10.1103/PhysRevB.82.195203

79.  Xiang, H.; Wei, S. H.; Gong, X. (2010). Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-. Journal of the American Chemical Society. Vol. 132(21), 2010; pp. 7355-7360; NREL Report No. JA-590-48848. http://dx.doi.org/10.1021/ja9108374

80.  Kang, J.; Wei, S. H.; Kim, Y. H. (2010). Microscopic Theory of Hysteretic Hydrogen Adsorption in Nanoporous Materials. Journal of the American Chemical Society. Vol. 132(5), 2010; pp. 1510-1511; NREL Report No. JA-590-47494. http://dx.doi.org/10.1021/ja9092133

81.  Kim, Y. H.; Kang, J.; Wei, S. H. (2010). Origin of Enhanced Dihydrogen-Metal Interaction In Carboxylate Bridged Cu2-Paddle-Wheel Frameworks. Article No. 236105. Physical Review Letters. Vol. 105(23), 2010; 4 pp.; NREL Report No. JA-590-48929. http://dx.doi.org/10.1103/PhysRevLett.105.236105

82.  Chen, S. Y.; Gong, X. G.; Walsh, A.; Wei, S. H. (2010). Defect Physics of the Kesterite Thin-Film Solar Cell Absorber Cu2ZnSnS4. Article No. 021902. Applied Physics Letters. Vol. 96(2), 2010; 3 pp.; NREL Report No. JA-590-47800. http://dx.doi.org/10.1063/1.3275796

83.  Deng, H. X.; Li, J. B.; Li, S. S.; Peng, H. W.; Xia, J. B.; Wang, L. W.; Wei, S. H. (2010). Band Crossing in Isovalent Semiconductor Alloys with Large Size Mismatch: First-Principles Calculations of the Electronic Structure of Bi and N Incorporated GaAs. Article No. 193204. Physical Review. B, Condensed Matter and Materials Physics. Vol. 82(19), 2010; 4 pp.; NREL Report No. JA-5900-50253. http://dx.doi.org/10.1103/PhysRevB.82.193204

84.  Kang, J.; Wei, S. H.; Kim, Y. H. (2010). Origin of the Diverse Melting Behaviors of Intermediate-Size Nanoclusters: Theoretical Study of AIN (N = 51 - 58, 64). Journal of the American Chemical Society. Vol. 132(51), 2010; pp. 18287-18291; NREL Report No. JA-5900-49834. http://dx.doi.org/10.1021/ja107683m

85.  Xiang, H. J.; Wei, S. H.; Gong, X. G. (2010). Structural Motifs in Oxidized Graphene: A Genetic Algorithm Study Based on Density Functional Theory. Article No. 035416. Physical Review. B, Condensed Matter and Materials Physics. Vol. 82(3), 2010; 5 pp.; NREL Report No. JA-590-49094. http://dx.doi.org/10.1103/PhysRevB.82.035416

86.  Yin, W. J.; Chen, S.; Yang, J. H.; Gong, X. G.; Yan, Y.; Wei, S. H. (2010). Effective Band Gap Narrowing of Anatase TiO2 by Strain Along a Soft Crystal Direction. Article No. 221901. Applied Physics Letters. Vol. 96(22), 2010; 3 pp.; NREL Report No. JA-520-48819. http://dx.doi.org/10.1063/1.3430005

87.  Chen, S.; Yang, J. H.; Gong, X. G.; Walsh, A.; Wei, S. H. (2010). Intrinsic Point Defects and Complexes in the Quaternary Kesterite Semiconductor Cu2ZnSnS4. Article No. 245204. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(24), 2010; 10 pp.; NREL Report No. JA-590-48851. http://dx.doi.org/10.1103/PhysRevB.81.245204

88.  Cui, X. Y.; Carter, D. J.; Fuchs, M.; Delley, B.; Wei, S. H.; Freeman, A. J.; Stampfl, C. (2010). Continuously Tunable Band Gap in GaN/AlN (0001) Superlattices via Built-In Electric Field. Article No. 155301. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(15), 15 April 2010; 5 pp.; NREL Report No. JA-590-48478. http://dx.doi.org/10.1103/PhysRevB.81.155301

89.  Zhang, L.; Zhou, X. F.; Wang, H. T.; Xu, J. J.; Li, J.; Wang, E. G.; Wei, S. H. (2010). Origin of the Insulating Behavior of the P-Type LAO/STO Interface: The Polarization-Induced Asymmetric Distribution of Oxygen Vacancies. Article No. 125412. Physical Review. B, Condensed Matter and Materials Physics. Vol. 82(12), 2010; 4 pp.; NREL Report No. JA-590-48875. http://dx.doi.org/10.1103/PhysRevB.82.125412

90.  Huda, M. N.; Walsh, A.; Yan , Y.; Wei, S. H.; Al-Jassim, M. M. (2010). Electronic, Structural, and Magnetic Effects of 3d Transition Metals in Hematite. Article No. 123712. Journal of Applied Physics. Vol. 107(12), 2010; 6 pp.; NREL Report No. JA-520-48311. http://dx.doi.org/10.1063/1.3432736

91.  Zhu, J.; Liu, F.; Stingfellow, G. B.; Wei, S. H. (2010). Strain Enhanced Doping in Semiconductors: Effects of Dopant Size and Charge State. Article No. 195503. Physical Review Letters. Vol. 105(19), 2010; 4 pp.; NREL Report No. JA-590-48799. http://dx.doi.org/10.1103/PhysRevLett.105.195503

92.  Yin, W. J.; Tang, H. W.; Wei, S. H.; Al-Jassim, M. M.; Turner, J.; Yan, Y. F. (2010). Band Structure Engineering of Semiconductors for Enhanced Photoelectrochemical Water Splitting: The Case of TiO2. Article No. 045106. Physical Review. B, Condensed Matter and Materials Physics. Vol. 82(4), 2010; 6 pp.; NREL Report No. JA-520-49096. http://dx.doi.org/10.1103/PhysRevB.82.045106

93.  Korber, C.; Krishnakumar, V.; Klein, A.; Panaccione, G.; Torelli, P.; Walsh, A.; Da Silva, J. L. F.; Wei, S. H.; Egdell, R. G.; Payne, D. J. (2010). Electronic Structure of In2O3 and Sn-Doped In2O3 by Hard X-Ray Photoemission Spectroscopy. Article No. 165207. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(16), 15 April 2010; 9 pp.; NREL Report No. JA-590-48489. http://dx.doi.org/10.1103/PhysRevB.81.165207

94.  Deng, H. X.; Li, J.; Li, S. S.; Xia, J. B.; Walsh, A.; Wei, S. H. (2010). Origin of Antiferromagnetism in CoO: A Density Functional Theory Study. Article No. 162508. Applied Physics Letters. Vol. 96(16), 19 April 2010; 3 pp.; NREL Report No. JA-590-48479. http://dx.doi.org/10.1063/1.3402772

95.  Chen, S. Y.; Yin, W. J.; Yang, J. H.; Gong, X. G.; Walsh, A.; Wei, S. H. (2009). Quaternary Semiconductors with Positive Crystal Field Splitting: Potential High-Efficiency Spin-Polarized Electron Sources. Article No. 052102. Applied Physics Letters. Vol. 95(5), 2009; 3 pp.; NREL Report No. JA-590-46621. http://dx.doi.org/10.1063/1.3193662

96.  Zhang, Y.; Mascarenhas, A.; Wei, S. H.; Wang, L. W. (2009). Comparison of Atomistic Simulations and Statistical Theories for Variable Degree of Long-Range Order in Semiconductor Alloys. Article No. 045206. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(4), 2009; 4 pp.; NREL Report No. JA-590-46633. http://dx.doi.org/10.1103/PhysRevB.80.045206

97.  Walsh, A.; Wei, S.-H.; Chen, S.; Gong, X. G. (2009). Design of Quaternary Chalcogenide Photovoltaic Absorbers Through Cation Mutation. [Proceedings] 34th IEEE Photovoltaic Specialists Conference (PVSC '09), 7-12 June 2009, Philadelphia, Pennsylvania. Piscataway, NJ: Institute of Electrical and Electronics Engineers, Inc. (IEEE) pp. 1875-1878; NREL Report No. CP-590-45894. http://dx.doi.org/10.1109/pvsc.2009.5411555

98.  Chen, S.; Gong, X. G.; Wei, S. H. (2009). Configuration Dependence of the Electronic Structure and Optical Property of BC2N Alloys. Physica Status Solidi B. Vol. 246(3), 2009; pp. 589-593; NREL Report No. JA-590-44004. http://dx.doi.org/10.1002/pssb.200880541

99.  Gai, Y. Q.; Li, J. B.; Li, S. S.; Xia, J. B.; Yan, Y. F.; Wei, S. H. (2009). Design of Shallow Acceptors in ZnO through Compensated Donor-Acceptor Complexes: A Density Functional Calculation. Article No. 153201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(15), October 2009; 4 pp.; NREL Report No. JA-520-47235. http://dx.doi.org/10.1103/PhysRevB.80.153201

100.  Walsh, A.; Da Silva, J. L. F.; Wei, S. H. (2009). Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides. Chemistry of Materials. Vol. 21(21), November 2009; pp. 5119-5124; NREL Report No. JA-590-47228. http://dx.doi.org/10.1021/cm9020113

101.  Arantes, J. T.; Lima, M. P.; Fazzio, A.; Xiang, H.; Wei, S. H.; Dalpian, G. M. (2009). Effects of Side-Chain and Electron Exchange Correlation on the Band Structure of Perylene Diimide Liquid Crystals: A Density Functional Study. Journal of Physical Chemistry B. Vol. 113(16), April 2009; pp. 5376-5380; NREL Report No. JA-590-46138. http://dx.doi.org/10.1021/jp8101018

102.  Huda, M. N.; Yan, Y.; Walsh, A.; Wei, S. H.; Al-Jassim, M. M. (2009). Symmetry-Breaking-Induced Enhancement of Visible Light Absorption in Delafossite Alloys. Article No. 251907. Applied Physics Letters. Vol. 94(25), June 2009; 3 pp.; NREL Report No. JA-520-45870. ; http://dx.doi.org/10.1063/1.3157840

103.  Xiang, H. J.; Da Silva, J. L. F.; Branz, H. M.; Wei, S. H. (2009). Understanding the Clean Interface Between Covalent Si and Ionic Al2O3. Article No. 116101. Physical Review Letters. Vol. 103(11), 11 September 2009; 4 pp.; NREL Report No. JA-590-46560. http://dx.doi.org/10.1103/PhysRevLett.103.116101

104.  Xiang, H. J.; Kan, E. J.; Wei, S. H.; Whangbo, M. H.; Yang, J. (2009). Origin of the Ising Ferrimagnetism and Spin-Charge Coupling in LuFe2O4. Article No. 132408. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(13), October 2009; 4 pp.; NREL Report No. JA-590-46774. http://dx.doi.org/10.1103/PhysRevB.80.132408

105.  Ye, H.; Chen, G.; Wu, Y.; Zhu, Y.; Wei, S. H. (2009). Stability of a Planar-Defect Structure of the Wurtzite AlN (1010) Surface: Density Functional Study. Article No. 033301. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(3), 2009; 4 pp.; NREL Report No. JA-590-46632. http://dx.doi.org/10.1103/PhysRevB.80.033301

106.  Soon, A.; Cui, X. Y.; Delley, B.; Wei, S. H.; Stampfl, C. (2009). Native Defect-Induced Multifarious Magnetism in Nonstoichiometric Cuprous Oxide: First-Principles Study of Bulk and Surface Properties of Cu2-..delta..O. Article No. 035205. Physical Review. B, Condensed Matter and Materials Physics. Vol. 79(3), 2009; 15 pp.; NREL Report No. JA-590-45369. http://dx.doi.org/10.1103/PhysRevB.79.035205

107.  Huda, M. N.; Yan, Y.; Walsh, A.; Wei, S. H.; Al-Jassim, M. M. (2009). Group-IIIA versus IIIB Delafossites: Electronic Structure Study. Article No. 035205. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(3), 2009; 7 pp.; NREL Report No. JA-520-46630. http://dx.doi.org/10.1103/PhysRevB.80.035205

108.  Walsh, A.; Ahn, K. S.; Shet, S.; Huda, M. N.; Deutsch, T. G.; Wang, H.; Turner, J. A.; Wei, S. H.; Yan, Y.; Al-Jassim, M. M. (2009). Ternary Cobalt Spinel Oxides for Solar Driven Hydrogen Production: Theory and Experiment. Energy and Environmental Science. Vol. 2(7), 2009; pp. 774-782; NREL Report No. JA-590-44803. http://dx.doi.org/10.1039/b822903a

109.  Da Silva, J.L.F.; Walsh, A.; Wei, S.-H.; Lee, H. (2009). Atomistic Origins of the Phase Transition Mechanism in Ge2Sb2Te5. Journal of Applied Physics. Vol. 106(11), December 1, 2009; 9 pp.; NREL Report No. JA-590-47035. http://dx.doi.org/10.1063/1.3264883

110.  Yan, Y.; Walsh, A.; Da Silva, J. L. F.; Wei, S. H.; Al-Jassim, M. (2009). Structural, Electronic, and Optic Properties of In2O3(ZnO)N System. [Proceedings] 34th IEEE Photovoltaic Specialists Conference (PVSC '09), 7-12 June 2009, Philadelphia, Pennsylvania. Piscataway, NJ: Institute of Electrical and Electronics Engineers, Inc. (IEEE) pp. 000172-000174; NREL Report No. CP-520-45837. http://dx.doi.org/10.1109/PVSC.2009.5411702

111.  Li, Y. H.; Walsh, A.; Chen, S.; Yin, W. J.; Yang, J. H.; Li, J.; Da Silva, J. L. F.; Gong, X. G.; Wei, S. H. (2009). Revised ab initio Natural Band Offsets of All Group IV, II-VI and III-V Semiconductors. Article No. 212109. Applied Physics Letters. Vol. 94(21), 2009; 3 pp.; NREL Report No. JA-590-45616. http://dx.doi.org/10.1063/1.3143626

112.  Walsh, A.; Da Silva, J. L. F.; Yan, Y.; Al-Jassim, M. M.; Wei, S. H. (2009). Origin of Electronic and Optical Trends in Ternary In2O3(ZnO)n Transparent Conducting Oxides (n = 1, 3, 5): Hybrid Density Functional Theory Calculations. Article No. 073105. Physical Review. B, Condensed Matter and Materials Physics. Vol. 79(7), 2009; 3 pp.; NREL Report No. JA-590-44386. http://dx.doi.org/10.1103/PhysRevB.79.073105

113.  Walsh, A.; Yan,Y.; Huda, M. N.; Al-Jassim, M. M.; Wei, S. H. (2009). Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals. Chemistry of Materials. Vol. 21(3), 2009; pp. 547-551; NREL Report No. JA-590-44387. http://dx.doi.org/10.1021/cm802894z

114.  Wu, Y.; Chen, G.; Ye, H.; Zhu, Y.; Wei, S. H. (2009). Origin of the Phase Transition of AlN, GaN, and ZnO Nanowires. Article No. 253101. Applied Physics Letters. Vol. 94(25), June 2009; 3 pp.; NREL Report No. JA-590-46444. http://dx.doi.org/10.1063/1.3159816

115.  Huda, M. N.; Yan, Y.; Wei, S.-H.; Al-Jassim, M. M. (2009). Exchange-Induced Negative-U Charge Order in N-Doped WO3: A Spin-Peierls-Like System. Article No. 115118. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(11), 2009; 5 pp.; NREL Report No. JA-520-44801. http://dx.doi.org/10.1103/PhysRevB.80.115118

116.  Da Silva, J. L. F.; Walsh, A.; Wei, S.-H. (2009). Theoretical Investigation of Atomic and Electronic Structures of Ga2O3(ZnO)6. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(21), December 1, 2009; 9 pp.; NREL Report No. JA-590-47265. http://dx.doi.org/10.1103/PhysRevB.80.214118

117.  Xiang, H.; Kan, E.; Wei, S.-H.; Whangbo, M.-H.; Yang, J. (2009). "Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation. Nano Letters. Vol. 9(12), December 9, 2009; pp. 4025-4030; NREL Report No. JA-590-46619. http://dx.doi.org/10.1021/nl902198u

118.  Smith, M. F.; Klysubun, W.; Kityakarn, S.; Worayingyong, A.; Zhang, S. B.; Wei, S. H.; Onkaw, D.; Songsiriritthigul, P.; Rujirawat, S.; Limpijumnong, S. (2009). Determination of Phase Ratio in Polymorphic Materials by X-Ray Absorption Spectroscopy: The Case of Anatase and Rutile Phase Mixture in TiO2. Article No. 024308. Journal of Applied Physics. Vol. 105(2), 2009; 4 pp.; NREL Report No. JA-590-45364. http://dx.doi.org/10.1063/1.3065988

119.  Chen, S.; Gong, X. G.; Walsh, A.; Wei, S. H. (2009). Electronic Structure and Stability of Quaternary Chalcogenide Semiconductors Derived from Cation Cross-Substitution of II-VI and I-III-VI2 Compounds. Article No. 165211. Physical Review. B, Condensed Matter and Materials Physics. Vol. 79(16), 2009; 10 pp.; NREL Report No. JA-590-46146. http://dx.doi.org/10.1103/PhysRevB.79.165211

120.  Walsh, A.; Da Silva, J. L. F.; Wei, S. H. (2009). Walsh, Da Silva, and Wei Reply. Article No. 159702. Physical Review Letters. Vol. 102(15), 17 April 2009; 1 pg.; NREL Report No. JA-590-46147. http://dx.doi.org/10.1103/PhysRevLett.102.159702

121.  Chen, S.; Gong, X. G.; Walsh, A.; Wei, S. H. (2009). Crystal and Electronic Band Structure of Cu2ZnSnX4 (X = S and Se) Photovoltaic Absorbers: First-Principles Insights. Article No. 041903. Applied Physics Letters. Vol. 94(4), 2009; 3 pp.; NREL Report No. JA-590-44846. ; http://dx.doi.org/10.1063/1.3074499

122.  Zhang, L.; Yan, Y.; Wei, S.-H. (2009). Enhancing Dopant Solubility via Epitaxial Surfactant Growth. Physical Review. B, Condensed Matter and Materials Physics. Article No. 073305. Vol. 80(7), 2009; 4 pp.; NREL Report No. JA-590-45618. http://dx.doi.org/10.1103/PhysRevB.80.073305

123.  Walsh, A.; Da Silva, J. L. F.; Wei, S. H. (2009). Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO: Walsh, Da Silva, and Wei Reply. Article No. 159702. Physical Review Letters. Vol. 102(15), 17 April 2009; 1 pg.; NREL Report No. JA-590-45584. http://dx.doi.org/10.1103/PhysRevLett.102.159702

124.  Wu, F.; Kan, E.; Xiang, H.; Wei, S. H.; Whangbo, M. H.; Yang, J. (2009). Magnetic States of Zigzag Graphene Nanoribbons from First Principles. Article No. 223105. Applied Physics Letters. Vol. 94(22), 2009; 3 pp.; NREL Report No. JA-590-46276. http://dx.doi.org/10.1063/1.3147854

125.  Gai, Y.; Li, J.; Li, S. S.; Xia, J. B.; Wei, S. H. (2009). Design of Narrow-Gap TiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity. Article No. 036402. Physical Review Letters. Vol. 102(3), 23 January 2009; 4 pp.; NREL Report No. JA-590-44374. http://dx.doi.org/10.1103/PhysRevLett.102.036402

126.  Xiang, H.; Kang, J.; Wei, S. H.; Kim, Y. H.; Curtis, C.; Blake, D. (2009). Shape Control of Al Nanoclusters by Ligand Size. Journal of the American Chemical Society. Vol. 131(24), 2009; pp. 8522-8526; NREL Report No. JA-590-45786. http://dx.doi.org/10.1021/ja900965w

127.  Xiang, H. J.; Wei, S. H.; Chen, S.; Gong, X. G. (2009). Ordered Ground State Wurtzite Alloys from Zinc-Blende Parent Compounds. Article No. 113201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(11), 2009; 4 pp.; NREL Report No. JA-590-46614. http://dx.doi.org/10.1103/PhysRevB.80.113201

128.  Li, J.; Wei, S. H. (2009). Large-Scale Ab Initio Study of Size, Shape, and Doping Effects on Electronic Structure of Nanocrystals. Wang, Z. M., ed. Toward Functional Nanomaterials. Lecture Notes in Nanoscale Science and Technology: Volume 5. New York, NY: Springer Science+Business Media, LLC pp. 193-211; NREL Report No. JA-590-48568. http://dx.doi.org/10.1007/978-0-387-77717-7_5

129.  Yang, J. H.; Chen, S.; Yin, W. J.; Gong, X. G.; Walsh, A.; Wei, S. H. (2009). Electronic Structure and Phase Stability of MgTe, ZnTe, CdTe, and their Alloys in the B3, B4, and B8 Structures. Article No. 245202. Physical Review. B, Condensed Matter and Materials Physics. Vol. 79(24), 2009; 7 pp.; NREL Report No. JA-590-46465. http://dx.doi.org/10.1103/PhysRevB.79.245202

130.  Peng, H.; Xiang, H. J.; Wei, S. H.; Li, S. S.; Xia, J. B.; Li, J. (2009). Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row d0 Semiconductors. Article no. 017201. Physical Review Letters. Vol. 102(1), January 2009; 4 pp.; NREL Report No. JA-590-45111. http://dx.doi.org/10.1103/PhysRevLett.102.017201

131.  Dalpian, G. M.; Da Silva, J. L. F.; Wei, S. H. (2009). Ferrimagnetic Fe-Doped GaN: An Unusual Magnetic Phase in Dilute Magnetic Semiconductors. Article No. 241201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 79(24), 2009; 4 pp.; NREL Report No. JA-590-46464. http://dx.doi.org/10.1103/PhysRevB.79.241201

132.  Xiang, H.; Wei, S. H.; Gong, X. G. (2009). Identifying Optimal Inorganic Nanomateirals for Hybrid Solar Cells. Journal of Physical Chemistry C. Vol. 113(43), 2009; pp. 18968-18972; NREL Report No. JA-590-46622. ; http://dx.doi.org/10.1021/jp907942p

133.  Walsh, A.; Yan, Y.; Al-Jassim, M.; Wei, S. H. (2008). First-Principles Examination of the Co-Fe-Al Oxide Spinel System for Water Splitting. Abstract No. INOR-955. American Chemical Society. Abstracts of Papers of the 235th ACS National Meeting, 6-8 April 2008, New Orleans, LA. Washington, DC: American Chemical Society (ACS) 1 p.; NREL Report No. AB-520-49037.

134.  Ye, H.; Chen, G.; Zhu, Y.; Wei, S. H. (2008). Asymmetry of Adsorption of Oxygen at Wurtzite AIN (0001) and (000/overbar 1) Surfaces: First-Principles Calculations. Article No. 033302. Physical Review. B, Condensed Matter and Materials Physics. Vol. 77(3), 2008; 4 pp.; NREL Report No. JA-590-43116. http://dx.doi.org/10.1103/PhysRevB.77.033302

135.  Walsh, A.; Da Silva, J. L. F.; Wei, S. H. (2008). Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO. Article No. 256401. Physical Review Letters. Vol. 100(25), 27 June 2008; 4 pp.; NREL Report No. JA-590-43018. http://dx.doi.org/10.1103/PhysRevLett.100.256401

136.  Wei, S. H.; Dalpian, G. M. (2008). Band Coupling Model of Electron and Hole Mediated Ferromagnetism in Semiconductors: The Case of GaN. Paper No. 68940L. Morkoc, H., et al., eds. Gallium Nitride Materials and Devices III: Proceedings of the SPIE Photonics West Conference, 21 January 2008, San Jose, California. Proceedings of SPIE - The International Society for Optical Engineering, Volume 6894. Bellingham, WA: SPIE - The International Society for Optical Engineering 11 pp.; NREL Report No. CP-590-42762. http://dx.doi.org/10.1117/12.763494

137.  Xiang, H. J.; Wei, S.-H.; Whangbo, M.-H. (2008). Origin of the Structural and Magnetic Anomalies of the Layered Compound SrFeO2: A Density Functional Investigation. Article No. 167207. Physical Review Letters. Vol. 100(16), 2008; 4 pp.; NREL Report No. JA-590-43099. http://dx.doi.org/10.1103/PhysRevLett.100.167207;

138.  Huda, M. N.; Yan, Y.; Moon, C. Y.; Wei, S. H.; Al-Jassim, M. M. (2008). Density-Functional Theory Study of the Effects of Atomic Impurity on the Band Edges of Monoclinic WO3. Article No. 195102. Physical Review. B, Condensed Matter and Materials Physics. Vol. 77(19), 2008; 13 pp.; NREL Report No. JA-520-41990. http://dx.doi.org/10.1103/PhysRevB.77.195102

139.  Yin, W. J.; Gong, X. G.; Wei, S. H. (2008). Origin of the Unusually Large Band-Gap Bowing and the Breakdown of the Band-Edge Distribution Rule in the SnxGe1-x Alloys. Article No. 161203(R). Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(16), October 2008; 4 pp.; NREL Report No. JA-590-43681. http://dx.doi.org/10.1103/PhysRevB.78.161203

140.  Zhang, L.; Da Silva, J. L. F.; Li, J.; Yan, Y.; Gessert, T. A.; Wei, S.-H. (2008). Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries. Article No. 155501. Physical Review Letters. Vol. 101(15), 10 October 2008; 4 pp.; NREL Report No. JA-590-43642. http://dx.doi.org/10.1103/PhysRevLett.101.155501

141.  Walsh, A.; Yan, Y.; Al-Jassim, M. M.; Wei, S.-H. (2008). Electronic, Energetic and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study. Journal of Physical Chemistry C. Vol. 112, 2008; pp. 12044-12050; NREL Report No. JA-590-42582. http://dx.doi.org/10.1021/jp711566k

142.  Huda, M. N.; Yan, Y.; Wei, S. H.; Al-Jassim, M. M. (2008). Electronic Structure of ZnO:GaN Compounds: Asymmetric Bandgap Engineering. Article No. 195204. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(19), November 2008; 5 pp.; NREL Report No. JA-520-44865. http://dx.doi.org/10.1103/PhysRevB.78.195204

143.  Zhu, Y. Z.; Chen, G. D.; Ye, H.; Walsh, A.; Moon, C. Y.; Wei, S. H. (2008). Electronic Structure and Phase Stability of MgO, ZnO, CdO, and Related Ternary Alloys. Article No. 245209. Physical Review. B, Condensed Matter and Materials Physics. Vol. 77(24), 2008; 7 pp.; NREL Report No. JA-590-43147. http://dx.doi.org/10.1103/PhysRevB.77.245209

144.  Chen, S.; Gong, X. G.; Wei, S. H. (2008). Crystal Structures and Mechanical Properties of Superhard BC2N and BC4N Alloys: First-Principles Calculations. Article No. 014113. Physical Review. B, Condensed Matter and Materials Physics. Vol. 77(1), 2008; 9 pp.; NREL Report No. JA-590-42242. http://dx.doi.org/10.1103/PhysRevB.77.014113

145.  Walsh, A.; Da Silva, J.L.F.; Wei, S.-H. (2008). Origins of Band-Gap Renormalization in Degenerately Doped Semiconductors. Article No. 075211. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(7), 2008; 5 pp.; NREL Report No. JA-590-43349. http://dx.doi.org/10.1103/PhysRevB.78.075211

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146.  Yan, Y.; Jiang, C. S.; Wu, X. Z.; Noufi, R.; Wei, S. H.; Al-Jassim, M. M. (2008). Grain-Boundary Physics in Polycrystalline Photovoltaic Materials: Preprint. 7 pp.; NREL Report No. CP-520-42510.

147.  Li, J.; Wei, S.-H.; Li, S.-S.; Xia, J.-B. (2008). Origin of the Doping Bottleneck in Semiconductor Quantum Dots: A First-Principles Study. Article No. 113304. Physical Review. B, Condensed Matter and Materials Physics. Vol. 77(11), 2008; 4 pp.; NREL Report No. JA-590-43408. http://dx.doi.org/10.1103/PhysRevB.77.113304

148.  Da Silva, J. L. F.; Dalpian, G. M.; Wei, S.-H. (2008). Carrier-Induced Enhancement and Suppression of Ferromagnetism in Zn1-xCrxTe and Ga1-xCrxAs: Origin of the Spinodal Decomposition. Article No. 113007. New Journal of Physics. Vol. 10, November 2008; 10 pp.; NREL Report No. JA-590-42825. http://dx.doi.org/10.1088/1367-2630/10/11/113007

149.  Yan, Y.; Wei, S.-H. (2008). Doping Asymmetry in Wide-Bandgap Semiconductors: Origins and Solutions. Physica Status Solidi B - Basic Research. Vol. 245(4), 2008; pp. 641-652; NREL Report No. JA-520-42066. http://dx.doi.org/10.1002/pssb.200743334

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150.  Wei, S.-H.; Li, J.; Yan, Y. (2008). Design of Shallow P-Type Dopants in ZnO: Preprint. 7 pp.; NREL Report No. CP-590-42522.

151.  Yan, Y.; Ahn, K.-S.; Deutsch, T.; Huda, M.; Shet, S.; Wei, S.; Turner, J.; Al-jassim, M. (2008). Application of ZnO for Photoelectrochemical Splitting of Water. Abstract No. 780. Meeting Abstracts: 213th Meeting of The Electrochemical Society, 18-22 May 2008, Phoenix, Arizona. MA2008-01. Pennington, NJ: The Electrochemical Society (ECS) 1 p.; NREL Report No. AB-520-47374.

152.  Da Silva, J. L. F.; Yan,Y.; Wei, S. H. (2008). Rules of Structure Formation for the Homologous InMo3(ZnO)n Compounds. Article No. 255501. Physical Review Letters. Vol. 100(25), 27 June 2008; 4 pp.; NREL Report No. JA-590-42425. http://dx.doi.org/10.1103/PhysRevLett.100.255501

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153.  Wei, S.H.; Li, J.; Yan. Y. (2008). Design of Shallow p-type Dopants in ZnO (Presentation). 32 pp.; NREL Report No. PR-520-43248.

154.  Zhao, Y.; Kim, Y. H.; Simpson, L. J.; Dillon, A. C.; Wei, S. H.; Heben, M. J. (2008). Opening Space for H2 Storage: Cointercalation of Graphite with Lithium and Small Organic Molecules. Article No. 144102. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(14), October 2008; 5 pp.; NREL Report No. JA-590-43054. http://dx.doi.org/10.1103/PhysRevB.78.144102

155.  Chen, S.; Gong, X. G.; Wei, S. H. (2008). Ground-State Structure of Coherent Lattice-Mismatched Zinc-Blende A1-xBxC Semiconductor Alloys (x=0.25 and 0.75). Article No. 073305. Physical Review. B, Condensed Matter and Materials Physics. Vol. 77(7), 2008; 4 pp.; NREL Report No. JA-590-42422. http://dx.doi.org/10.1103/PhysRevB.77.073305

156.  Walsh, A.; Wei, S.-H. (2008). Filling the Green Gap: A First-Principles Study of LiMg1-xZnxN Alloy. Physica Status Solidi C. Vol. 5(6), 2008; pp. 2326-2328; NREL Report No. JA-590-41994. http://dx.doi.org/10.1002/pssc.200778404

157.  Xiang, H. J.; Wei, S. H. (2008). Enhanced Ferromagnetic Stability in Cu Doped Passivated GaN Nanowires. Nano Letters. Vol. 8(7), 2008; pp. 1825-1829; NREL Report No. JA-590-43371. http://dx.doi.org/10.1021/nl080261n

158.  Wang, F.; Li, J.; Li, S.-S.; Xia, J.-B.; Wei, S.-H. (2008). Mg Acceptor Energy Level in AlInGa1xyN Quaternary Alloys: An Approach to Overcome the p-Type Doping Bottleneck in Nitrides. Physical Review B: Condensed Matter and Materials Physics. Vol. 77(11), March 15, 2008; 4 pp.; NREL Report No. JA-590-42423. http://dx.doi.org/10.1103/PhysRevB.77.113202

159.  Wu, Y. L.; Chen, G.; Ye, H.; Zhu, Y.; Wei, S.-H. (2008). Structural and Electronic Properties of [0001] AIN Nanowires: A First-Principles Study. Article No. 084313. Journal of Applied Physics. Vol. 104(8), 2008; 4 pp.; NREL Report No. JA-590-44863. http://dx.doi.org/10.1063/1.3003528

160.  Xiang, H. J.; Wei, S.-H.; Whangbo, M.-H.; Da Silva, J. L. F. (2008). Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3. Article No. 037209. Physical Review Letters. Vol. 101(3), July 2008; 4 pp.; NREL Report No. JA-590-43558. http://dx.doi.org/10.1103/PhysRevLett.101.037209;

161.  Park, J.-W.; Baek, S. H.; Kang, T. D.; Lee, H.; Kang, Y.-S.; Lee, T.-Y.; Suh, D.-S.; Kim, K. J.; Kim, C. K.; Khang, Y. H.; Da Silva, J. L. F.; Wei, S.-H. (2008). Optical Properties of (GeTe, Sb2Te3) Pseudobinary Thin Films Studied with Spectroscopic Ellipsometry. Applied Physics Letters. Article No. 021914. Vol. 93(2), 2008; 3 pp.; NREL Report No. JA-590-44022. http://dx.doi.org/10.1063/1.2959818

162.  Walsh, A.; Da Silva, J. L. F.; Wei, S. H. (2008). Symmetry-Induced Transparency in Conductive Metal Oxides for Optoelectronics. SPIE Newsroom. , 17 November 2008; 3 pp.; NREL Report No. JA-590-44293. http://dx.doi.org/10.1117/2.1200810.1368

163.  Ye, H.; Chen, G.; Wu, Y.; Zhu, Y.; Wei, S. H. (2008). Relaxation Models of the (110) Zinc-Blende III-V Semiconductor Surfaces: Density Functional Study. Article No. 193308. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(19), November 2008; 4 pp.; NREL Report No. JA-590-44866. http://dx.doi.org/10.1103/PhysRevB.78.193308

164.  Xiang, H. J.; Wei, S.-H.; Da Silva, J. L. F.; Li, J. (2008). Strain Relaxation and Band-Gap Tunability in Ternary InxGa1-xN Nanowires. Article No. 193301. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(19), November 2008; 4 pp.; NREL Report No. JA-590-44306. http://dx.doi.org/10.1103/PhysRevB.78.193301

165.  Walsh, A.; Da Silva, J. L. F.; Wei, S.-H.; C. Korber; A. Klein; L.F.J. Piper; A. DeMasi; K. E. Smith; G. Panaccione; P. Torelli; D. J. Payne; A. Bourlange; R. G. Egdell (2008). Nature of the Band Gap of In2O3 Revealed by First-Principles Calculations and X-ray Spectroscopy. Article No. 167402. Physical Review Letters. Vol. 100(16), 2008; 4 pp.; NREL Report No. JA-590-42392. http://dx.doi.org/10.1103/PhysRevLett.100.167402;

166.  Chen, S.; Gong, X. G.; Wei, S.-H. (2007). Superhard Pseudocubic BC2N Superlattices. Article No. 015502. Physical Review Letters. Vol. 98(1), 5 January 2007; 4 pp.; NREL Report No. JA-590-40233. http://dx.doi.org/10.1103/PhysRevLett.98.015502

167.  Walsh, A.; Wei, S. H. (2007). Theoretical Study of Stability and Electronic Structure of Li(Mg,Zn)N Alloys: A Candidate for Solid State Lighting. Article No. 195208. Physical Review. B, Condensed Matter and Materials Physics. Vol. 76(19), 2007; 8 pp.; NREL Report No. JA-590-42196. http://dx.doi.org/10.1103/PhysRevB.76.195208

168.  Walsh, A.; Wei, S. H.; Yan, Y.; Al-Jassim, M. M.; Turner, J. A.; Woodhouse, M.; Parkinson, B. A. (2007). Structural, Magnetic, and Electronic Properties of the Co-Fe-Al Oxide Spinel System: Density-Functional Theory Calculations. Article No. 165119. Physical Review. B, Condensed Matter and Materials Physics. Vol. 76(16), 2007; 9 pp.; NREL Report No. JA-590-41880. http://dx.doi.org/10.1103/PhysRevB.76.165119

169.  Yan, Y.; Da Silva, J. L. F.; Wei, S.-H.; Al-Jassim, M. (2007). Atomic Structure of In2O3-ZnO Systems. Applied Physics Letters. Article No. 261904. Vol. 90(26), 2007; 3 pp.; NREL Report No. JA-520-41600.

170.  Chen, S.; Gong, X. G.; Wei, S. H. (2007). Chen, Gong, and Wei Reply. Article No. 159602. Physical Review Letters. Vol. 99(15), 12 October 2007; 1 pg.; NREL Report No. JA-590-42670. http://dx.doi.org/10.1103/PhysRevLett.99.159602

171.  Da Silva, J. L. F.; Wei, S. H.; Zhou, J.; Wu, X. (2007). Stability and Electronic Structures of CuxTe. Article No. 091902. Applied Physics Letters. Vol. 91(9), 2007; 3 pp.; NREL Report No. JA-590-41601. http://dx.doi.org/10.1063/1.2775835

172.  Yan, Y.; Li, J.; Wei, S.-H.; Al-Jassim, M. M. (2007). Possible Approach to Overcome the Doping Asymmetry in Wideband Gap Semiconductors. Article No. 135506. Physical Review Letters. Vol. 98(13), 30 March 2007; 4 pp.; NREL Report No. JA-520-41701. http://dx.doi.org/10.1103/PhysRevLett.98.135506

173.  Wang, F.; Li, S. s.; Xia, J. B.; Jiang, H. X.; Lin, J. Y.; Li, J.; Wei, S. H. (2007). Effects of the Wave Function Localization in AlInGaN Quaternary Alloys. Article No. 061125. Applied Physics Letters. Vol. 91(6), 2007; 3 pp.; NREL Report No. JA-590-42153.

174.  Wu, X.; Zhou, J.; Duda, A.; Yan, Y.; Teeter, G.; Asher, S.; Metzger, W. K.; Demtsu, S.; Wei, S. H.; Noufi, R. (2007). Phase Control of CuxTe Film and Its Effects on CdS/CdTe Solar Cell. Thin Solid Films. Proceedings of Symposium O on Thin Film Chalcogenide Photovoltaic Materials, EMRS 2006 Conference; 29 May - 2 June 2006, Nice, France. Vol. 515(15), 2007; pp. 5798-5803; NREL Report No. JA-520-40021. http://dx.doi.org/10.1016/j.tsf.2006.12.151

175.  Yan, Y.; Ahn, K.-S.; Shet, S.; Deutsch, T.; Huda, M.; Wei, S. H.; Turner, J.; Al-Jassim, M. M. (2007). Band Gap Reduction of ZnO for Photoelectrochemical Splitting of Water. Guo, J. ed. Solar Hydrogen and Nanotechnology II. Proceedings of the SPIE, Vol. 6650. Bellingham, WA: SPIE 9 pp.; NREL Report No. CP-520-41881. http://dx.doi.org/10.1117/12.734950

176.  Xu, Q.; Luo, J. W.; Li, S. S.; Xia, J. B.; Li, J.; Wei, S. H. (2007). Chemical Trends of Defect Formation in Si Quantum Dots: The Case of Group-III and Group-V Dopants. Article No. 235304. Physical Review. B, Condensed Matter and Materials Physics. Vol. 75(23), 2007; 6 pp.; NREL Report No. JA-590-40794. http://dx.doi.org/10.1103/PhysRevB.75.235304

177.  Zhou, J.; Wu, X.; Yan, Y.; Asher, S.; Da Silva, J.; Wei, S. H.; Weinhardt, L.; Bar, M.; Heske, C. (2007). Mechanism of J-V "Roll-Over" in CdS/CdTe Devices. Paper No. 1012-Y13-03. Gessert, T., et al., eds. Thin-Film Compound Semiconductor Photovoltaics - 2007: Proceedings of the Materials Research Society Symposium held 9-13 April 2007, San Francisco, California. Materials Research Society Symposium Proceedings, Vol. 1012. Warrendale, PA: Materials Research Society (MRS) pp. 491-496; NREL Report No. CP-520-41442.

178.  Yan, Y.; Jiang, C. S.; Noufi, R.; Wei, S. H.; Moutinho, H. R.; Al-Jassim, M. M. (2007). Electrically Benign Behavior of Grain Boundaries in Polycrystalline CuInSe2 Films. Article No. 235504. Physical Review Letters. Vol. 99(23), 7 December 2007; 4 pp.; NREL Report No. JA-520-42330. http://dx.doi.org/10.1103/PhysRevLett.99.235504

179.  Chen, S.; Gong, X. G.; Wei, S. H. (2007). Band-Structure Anomalies of the Chalycopyrite Semiconductors CuGaX2 versus AgGaX2 (X=S and Se) and Their Alloys. Article No. 205209. Physical Review. B, Condensed Matter and Materials Physics. Vol. 75(20), 2007; 9 pp.; NREL Report No. JA-590-42160. http://dx.doi.org/10.1103/PhysRevB.75.205209

180.  Moon, C. Y.; Dalpian, G. M.; Zhang, Y.; Wei, S. H.; Huang, X. Y.; Li, J. (2006). Study of Phase Selectivity of Organic-Inorganic Hybrid Semiconductors. Chemistry of Materials. Vol. 18(12), 2006; pp. 2805-2809; NREL Report No. JA-590-40261. http://dx.doi.org/10.1021/cm0603811

181.  Li, J.; Wei, S. H.; Li, S. S.; Xia, J. B. (2006). Design of Shallow Acceptors in ZnO: First-Principles Band-Structure Calculations. Article No. 081201(R). Physical Review. B, Condensed Matter and Materials Physics. Vol. 74(8), 2006; 4 pp.; NREL Report No. JA-590-40064. http://dx.doi.org/10.1103/PhysRevB.74.081201

182.  Na-Phattalung, S.; Smith, M. F.; Kim, K.; Du, M. H.; Wei, S. H.; Zhang, S. B.; Limpijumnong, S. (2006). First-Principles Study of Native Defects in Anatase TiO2. Article No. 125205. Physical Review. B, Condensed Matter and Materials Physics. Vol. 73(12), 2006; 6 pp.; NREL Report No. JA-590-40262. http://dx.doi.org/10.1103/PhysRevB.73.125205

183.  Li, J.; Carrier, P.; Wei, S. H.; Li, S. S.; Xia, J. B. (2006). Mutual Passivation of Donors and Isovalent Nitrogen in GaAs. Article No. 035505. Physical Review Letters. Vol. 96(3), 27 January 2006; 4 pp.; NREL Report No. JA-590-39018. http://dx.doi.org/10.1103/PhysRevLett.96.035505

184.  Yan, Y.; Al-Jassim, M. M.; Wei, S. H. (2006). Doping of ZnO by Group-IB Elements. Article No. 181912. Applied Physics Letters. Vol. 89(18), 2006; 3 pp.; NREL Report No. JA-520-40387. http://dx.doi.org/10.1063/1.2378404

185.  Li, Y. H.; Gong, X. G.; Wei, S. H. (2006). Ab Initio Calculation of Hydrostatic Absolute Deformation Potential of Semiconductors. Article No. 042104. Applied Physics Letters. Vol. 88(4), 2006; 3 pp.; NREL Report No. JA-590-38490. http://dx.doi.org/10.1063/1.2168254

186.  Li, J.; Wei, S. H. (2006). Alignment of Isovalent Impurity Levels: Oxygen Impurity in II-VI Semiconductors. Article No. 041201(R). Physical Review. B, Condensed Matter and Materials Physics. Vol. 73(4), 2006; 4 pp.; NREL Report No. JA-590-38038. http://dx.doi.org/10.1103/PhysRevB.73.041201

187.  Li, X.; Asher, S. E.; Limpijumnong, S.; Zhang, S. B.; Wei, S.-H.; Barnes, T. M.; Coutts, T. J.; Noufi, R. (2006). Unintentional Doping and Compensation Effects of Carbon in Metal-Organic Chemical-Vapor Deposition Fabricated ZnO Thin Films. Journal of Vacuum Science Technology. A, Vacuum, Surfaces, and Films. Vol. 24(5), September 2006; pp. 1213-1217; NREL Report No. JA-520-39062. http://dx.doi.org/10.1116/1.2167981

188.  Limpijumnong, S.; Li, X.; Wei, S. H.; Zhang, S. B. (2006). Probing Deactivations in Nitrogen Doped ZnO by Vibrational Signatures: A First Principles Study. Physica B: Condensed Matter. Proceedings of the 23rd International Conference on Defects in Semiconductors, 24-29 July 2005, Awaji Island, Japan. Vol. 376-377, 1 April 2006; pp. 686-689; NREL Report No. JA-590-40259. http://dx.doi.org/10.1016/j.physb.2005.12.172

189.  Coutts, T. J.; Li, X.; Barnes, T. M.; Keyes, B. M.; Perkins, C. L.; Asher, S. E.; Zhang, S. B.; Wei, S.-H.; Limpijumnong, S. (2006). Synthesis and Characterization of Nitrogen-Doped ZnO Films Grown by MOCVD. Jagadish, C., Pearon, S., eds. Zinc Oxide Bulk, Thin Films and Nanostructures: Processing, Properties, and Applications. New York: Elsevier Science Publishers Chapter 3, pp. 43-83; NREL Report No. CH-520-38380.

190.  Zhang, Y.; Dalpian, G. M.; Fluegel, B.; Wei, S. H.; Mascarenhas, A.; Huang, X. Y.; Li, J.; Wang, L. W. (2006). Novel Approach to Tuning the Physical Properties of Organic-Inorganic Hybrid Semiconductors. Article No. 026405. Physical Review Letters. Vol. 96(2), 20 January 2006; 4 pp.; NREL Report No. JA-590-39659. http://dx.doi.org/10.1103/PhysRevLett.96.026405

191.  Moon, C.-Y.; Wei, S.-H. (2006). Band Gap of Hg Chalcogenides: Symmetry-Reduction-Induced Band Gap Opening of Materials with Inverted Band Structures. Article No. 045205. Physical Review. B, Condensed Matter and Materials Physics. Vol. 74(4), 2006; 5 pp.; NREL Report No. JA-590-39558. http://dx.doi.org/10.1103/PhysRevB.74.045205

192.  Dalpian, G. M.; Wei, S. H.; Gong, X. G.; da Silva, A. J. R.; Fazzio, A. (2006). Phenomenological Band Structure Model of Magnetic Coupling in Semiconductors. Solid State Communications. Vol. 138(7), 2006; pp. 353-358; NREL Report No. JA-590-40249. http://dx.doi.org/10.1016/j.ssc.2006.03.002

193.  Dalpian, G. M.; Yan, Y.; Wei, S. -H. (2006). Impurity-Induced Phase Stabilization of Semiconductors. Article No. 011907. Applied Physics Letters. Vol. 89(1), 2006; 3 pp.; NREL Report No. JA-520-40703. http://dx.doi.org/10.1063/1.2218311

194.  Li, X.; Asher, S. E.; Limpijumnong, S.; Keyes, B. M.; Perkins, C. L.; Barnes, T. M.; Moutinho, H. R.; Luther, J. M.; Zhang, S. B.; Wei, S.-H.; Coutts, T. J. (2006). Impurity Effects in ZnO and Nitrogen-Doped ZnO Thin Films Fabricated by MOCVD. Journal of Crystal Growth. Proceedings of the International Conference on Materials for Advanced Technologies (ICMAT 2005) Symposium N: ZnO and Related Materials, 3-8 July 2005, Singapore. Vol. 287(1), 2006; pp. 94-100; NREL Report No. JA-520-38037. http://dx.doi.org/10.1016/j.jcrysgro.2005.10.050

195.  Dalpian, G. M.; Wei, S.-H. (2006). Electron-mediated Ferromagnetism and Negative s-d Exchange Splitting in Semiconductors. Article No. 245204. Physical Review. B, Condensed Matter and Materials Physics. Vol. 73, 2006; 4 pp.; NREL Report No. JA-590-38924. http://dx.doi.org/10.1103/PhysRevB.73.245204

196.  Li, J.; Wang, L.-W.; Wei, S.-H. (2006). Electronic Structure of Semiconductor Nanocrystals. Chinese Journal of Semiconductors. Vol. 27(2), February 2006; pp. 191-196; NREL Report No. JA-590-39032.

197.  Moon, C. Y.; Li, J.; Wei, S. H. (2006). Ordering Induced Direct and Indirect Transitions in Semiconductor Alloys. Article No. 205203. Physical Review. B, Condensed Matter and Materials Physics. Vol. 74(20), 2006; 5 pp.; NREL Report No. JA-590-40229. http://dx.doi.org/10.1103/PhysRevB.74.205203

198.  Dalpian, G. M.; Wei, S.-H. (2006). Carrier Mediated Stabilization of Ferromagnetism in Semiconductors: Holes and Electrons. Physica Status Solidi B - Basic Research. Vol. 243(9), 2006; pp. 2170-2187; NREL Report No. JA-590-39526. http://dx.doi.org/10.1002/pssb.200666809

199.  Li, Y. -H.; Gong, X. G.; Wei, S. -H. (2006). Ab Initio All-Electron Calculation of Absolute Volume Deformation Potentials of IV-IV, III-V, and II-VI Semiconductors: The Chemical Trends. Article No. 245206. Physical Review. B, Condensed Matter and Materials Physics. Vol. 73(24), 2006; 5 pp.; NREL Report No. JA-590-40709. http://dx.doi.org/10.1103/PhysRevB.73.245206

200.  Soundararajan, R.; Lynn, K. G.; Awadallah, S.; Szeles, C.; Wei, S. H. (2006). Study of Defect Levels in CdTe Using Thermoelectric Effect Spectroscopy. Journal of Electronic Materials. Vol. 35(6), June 2006; pp. 1333-1340; NREL Report No. JA-590-40732. http://dx.doi.org/10.1007/s11664-006-0264-0

201.  Limpijumnong, S.; Li, X.; Wei, S. -H; Zhang, S. B. (2005). Substitutional Diatomic Molecules NO, NC, CO, N2, and O2: Their Vibrational Frequencies and Effects on p Doping of ZnO. Applied Physics Letters. Article No. 211910. Vol. 86(21), 2005; 3 pp.; NREL Report No. JA-520-38819. http://dx.doi.org/10.1063/1.1931823

202.  Dalpian, G. M.; Wei, S. H. (2005). Stabilization of Zinc-Blende Semiconductors Through 3d Impurities and Holes. Menendez, J.; Van de Walle, C. G., eds. Physics of Semiconductors: Proceedings of the 27th International Conference on the Physics of Semiconductors (ICPS-27), July 2004, Flagstaff, Arizona. AIP Conference Proceedings, Vol. 772. Melville, NY: American Institute of Physics (AIP) pp. 225-226; NREL Report No. CP-590-39359.

203.  Alvarez-Garcia, J.; Barcones, B.; Perez-Rodriguez, A.; Romano-Rodriguez, A.; Morante, J. R.; Janotti, A.; Wei, S. H.; Scheer, R. (2005). Vibrational and Crystalline Properties of Polymorphic CuInC2 (C=Se,S) Chalcogenides. Article No. 054303. Physical Review B: Condensed Matter and Materials Physics. Vol. 71(5), 2005; 9 pp.; NREL Report No. JA-590-38373. http://dx.doi.org/10.1103/PhysRevB.71.054303

204.  Carrier, P.; Wei, S. H.; Zhang, S. B.; Kurtz, S. (2005). Evolution of Structural Properties and Formation of N-N Split Interstitials in GaAs1-xNx Alloys. Article No. 165212. Physical Review B: Condensed Matter and Materials Physics. Vol. 71(16), 2005; 5 pp.; NREL Report No. JA-590-37337. http://dx.doi.org/10.1103/PhysRevB.71.165212

205.  Dalpian, G. M.; Wei, S.-H. (2005). Photoinduced Cation Interstitial Diffusion in II-VI Semiconductors. Article No. 075208. Physical review. B, Condensed Matter and Materials Physics. Vol. 72(7), 2005; 5 pp.; NREL Report No. JA-590-38178. http://dx.doi.org/10.1103/PhysRevB.72.075208

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206.  Wei, S. H.; Dalpian, G. M. (2005). Bistability of Cation Interstitials in II-VI Semiconductors. 5 pp.; NREL Report No. CP-590-38993.

207.  Dalpian, G. M.; Wei, S. H. (2005). Impurity-Stabilized Zinc-Blende Phase of Wurtzite Compounds. Journal of Physics and Chemistry of Solids. Papers from the 14th International Conference on Ternary and Multinary Compounds, 27 September - 1 October 2004, Denver, Colorado. Vol. 66(11), 2005; pp. 2008-2010; NREL Report No. JA-590-36976. http://dx.doi.org/10.1016/j.jpcs.2005.09.042

208.  Li, X.; Keyes, B.; Asher, S.; Perkins, C.; Wei, S. H.; Coutts, T. J.; Limpijumnong, S.; Van de Walle, C. G. (2005). Hydrogen Passivation Effect in Nitrogen-Doped ZnO Thin Films. Article No. 122107. Applied Physics Letters. Vol. 86(12), 2005; 3 pp.; NREL Report No. JA-520-36727.

209.  Dalpian, G. M.; Wei, S.-H. (2005). Electron Induced Stabilization of Ferromagnetism in Ga1-xGdxN. Article No. 115201. Physical review. B, Condensed Matter and Materials Physics. Vol. 72(11), 2005; 5 pp.; NREL Report No. JA-590-37821. http://dx.doi.org/10.1103/PhysRevB.72.115201

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210.  Wei, S. H.; Segev, D. (2005). Electronic and Optical Properties of Spinel TCOs: Cd2SnO4, Zn2SnO4, and CdIn2O4. 5 pp.; NREL Report No. CP-520-37008.

211.  Dalpian, G. M.; Wei, S. H.; Gong, X. G.; da Silva, A. J. R.; Fazzio, A. (2005). Band Structure Model of Magnetic Coupling in Semiconductors. arxiv:cond-mat/0504084. Los Alamos National Laboratory Preprint Archive, Condensed Matter. Vol. 1, 4 April 2005; 5 pp.; NREL Report No. JA-590-40300.

212.  Yan, Y.; Al-Jassim, M. M.; Wei, S.-H. (2005). Oxygen-Vacancy Mediated Adsorption and Reactions of Molecular Oxygen on the ZnO(1010) Surface. Article No. 161307. Physical Review. B, Condensed Matter and Materials Physics. Vol. 72(16), 2005; 4 pp.; NREL Report No. JA-520-38546. http://dx.doi.org/10.1103/PhysRevB.72.161307

213.  Segev, D.; Wei, S. H. (2005). Structure-Derived Electronic and Optical Properties of Transparent Conducting Oxides. Article No. 125129. Physical Review B: Condensed Matter and Materials Physics. Vol. 71(12), 2005; 11 pp.; NREL Report No. JA-590-36987. http://dx.doi.org/10.1103/PhysRevB.71.125129

214.  Carrier, P.; Wei, S. H. (2005). Theoretical Study of the Band-Gap Anomaly of InN. Article No. 033707. Journal of Applied Physics. Vol. 97(3), 2005; 5 pp.; NREL Report No. JA-590-37864. http://dx.doi.org/10.1063/1.1849425

215.  Wei, S.-H.; Zhang, S. B. (2005). Defect Properties of CuInSe2 and CuGaSe2. Journal of Physics and Chemistry of Solids. Papers from the 14th International Conference on Ternary and Multinary Compounds, 27 September - 1 October 2004, Denver, Colorado. Vol. 66(11), 2005; pp. 1994-1999; NREL Report No. JA-590-37149. http://dx.doi.org/10.1016/j.jpcs.2005.10.003

216.  Batyrev, I. G.; McMahon, W. E.; Zhang, S. B.; Olson, J. M.; Wei, S. H. (2005). Step Structures on III-V Phosphide (001) Surfaces: How Do Steps and Sb Affect CuPt Ordering of GaInP2?. Article No. 096101. Physical Review Letters. Vol. 94(9), 11 March 2005; 4 pp.; NREL Report No. JA-520-36297. http://dx.doi.org/10.1103/PhysRevLett.94.096101

217.  Carrier, P.; Wei, S. H. (2005). Band Structure Parameters of the Nitrides: The Origin of the Small Band Gap of InN. Menendez, J.; Van de Walle, C. G., eds. Physics of Semiconductors: Proceedings of the 27th International Conference on the Physics of Semiconductors (ICPS-27), July 2004, Flagstaff, Arizona. AIP Conference Proceedings, Vol. 772. Melville, NY: American Institute of Physics (AIP) pp. 287-288; NREL Report No. CP-590-39371.

218.  Wei, S. H.; Gong, X. G.; Dalpian, G. M.; Wei, S. H. (2005). First-Principles Study of Mn-Induced Local Magnetic Moments in Host Semiconductors. Article No. 144409. Physical Review B: Condensed Matter and Materials Physics. Vol. 71(14), 2005; 6 pp.; NREL Report No. JA-590-36893. http://dx.doi.org/10.1103/PhysRevB.71.144409

219.  Lee, H.; Kang, Y. S.; Cho, S. J.; Xiao, B.; Morkoc, H.; Kang, T. D.; Lee, G. S.; Li, J.; Wei, S. H.; Snyder, P. G.; Evans, J. T. (2005). Dielectric Functions and Electronic Band Structure of Lead Zirconate Titanate Thin Films. Article No. 094108. Journal of Applied Physics. Vol. 98(9), 2005; 10 pp.; NREL Report No. JA-590-39641. http://dx.doi.org/10.1063/1.2128043

220.  Dalpian, G. M.; Wei, S. H. (2005). Transition from Ferromagnetism to Antiferromagnetism in Ga1-xMnxN. Article No. 083905. Journal of Applied Physics. Vol. 98(8), 2005; 4 pp.; NREL Report No. JA-590-37088. http://dx.doi.org/10.1063/1.2115091

221.  Li, J.; Wei, S. H.; Wang, L. W. (2005). Stability of the DX Center in GaAs Quantum Dot. Article No. 185501. Physical Review Letters. Vol. 94(18), 2005; 4 pp.; NREL Report No. JA-590-37534. http://dx.doi.org/10.1103/PhysRevLett.94.185501

222.  Awadalla, S. A.; Lynn, K. G.; Wei, S. H.; Szeles, C. (2004). Effect of ZN on the Cation Vacancy-Isoelectronic Oxygen Pair in Cd1-xZnxTe Crystals. Article No. 245213. Physical Review B: Condensed Matter and Materials Physics. Vol. 70(24), 2004; 4 pp.; NREL Report No. JA-590-37854. http://dx.doi.org/10.1103/PhysRevB.70.245213

223.  Wei, S.-H. (2004). Overcoming the Doping Bottleneck in Semiconductors. Computational Materials Science. Vol. 30, 2004; pp. 337-348; NREL Report No. JA-590-35635. http://dx.doi.org/10.1016/j.commatsci.2004.02.024

224.  Awadalla, S. A.; Hunt, A. W.; Lynn, K. G.; Glass, H.; Szeles, C.; Wei, S.-H. (2004). Isoelectronic Oxygen-Related Defect in CdTe Crystals Investigated Using Thermoelectric Effect Spectroscopy. (Article No. 075210). Physical Review B: Condensed Matter and Materials Physics. Vol. 69(7), 2004; 4 pp.; NREL Report No. JA-590-36439. http://dx.doi.org/10.1103/PhysRevB.69.075210

225.  Wei, S. H.; Carrier, P. (2004). Band Structure Parameters of the Nitrides: The Origin of the Small Band Gap of InN. Los Alamos National Laboratory Preprint Archive, Condensed Matter. Vol. 1, 19 January 2004; 14 pp.; NREL Report No. JA-590-36766.

226.  Luo, X.; Zhang, S. B.; Wei, S. H. (2004). Theory of Mn Supersaturation in Si and Ge. Article No. 033308. Physical Review B. Vol. 70, 2004; 3 pp.; NREL Report No. JA-590-36915. http://dx.doi.org/10.1103/PhysRevB.70.033308

227.  Zhang, S.B.; Janotti, A.; Wei, S. H.; Van de Walle, C. G. (2004). Physics of Defects and Hydrogen in Dilute Nitrides. IEE Proceedings: Optoelectronics. Vol. 151(5), October 2004; pp. 369-377; NREL Report No. JA-590-37973. http://dx.doi.org/10.1049/ip-opt:20041037

228.  Carrier, P.; Wei, S.-H. (2004). Calculated Spin-Orbit Splitting of All Diamond and Zinc-Blende Semiconductors: Effects of p (sub 1/2) Local Orbitals and Chemical Trends. Article No. 035212. Physical Review B: Condensed Matter and Materials Physics. Vol. 70(3), 29 July 2004; 9 pp.; NREL Report No. JA-590-35993. http://dx.doi.org/10.1103/PhysRevB.70.035212

229.  Limpijumnong, S.; Zhang, S. B.; Wei, S.-H.; Park, C. H. (2004). Doping by Large-Size-Mismatched Impurities: The Microscopic Origin of Arsenic- or Antimony-Doped p-Type Zinc Oxide. Article No. 155504. Physical Review Letters. Vol. 92(15), 16 April 2004; 4 pp.; NREL Report No. JA-590-34879. http://dx.doi.org/10.1103/PhysRevLett.92.155504

230.  Segev, D.; Wei, S. H. (2004). Effects of Alloying, Ordering, and Strain on the Exchange Parameters of II-VI Dilute Magnetic Semiconductors. Article No. 184401. Physical Review B: Condensed Matter and Materials Physics. Vol. 70(18), 2004; 5 pp.; NREL Report No. JA-590-36190. http://dx.doi.org/10.1103/PhysRevB.70.184401

231.  Janotti, A.; Zhang, S. B.; Wei, S. H.; Van de Walle, C. G. (2004). Effects of N on the Electronic Structures of H Defects in III-V Semiconductors. Optical Materials. Vol. 25(3), 2004; pp. 261-269; NREL Report No. JA-590-36471. http://dx.doi.org/10.1016/j.optmat.2003.08.001

232.  Zhang, S. B.; Wei, S.-H. (2004). Surface Energy and Common Dangling Bond Rule for Semiconductors. Article No. 086102. Physical Review Letters. Vol. 92(8), 24 February 2004; 4 pp.; NREL Report No. JA-590-34947. http://dx.doi.org/10.1103/PhysRevLett.92.086102

233.  Zhang, S. B.; Wei, S. H. (2004). Chapter 8: Theory of Defects in Dilute Nitrides. Buyanova, I. A.; Chen, W. M., eds. Physics and Applications of Dilute Nitrides. New York: Taylor and Francis pp. 223-253; NREL Report No. CH-590-37816.

234.  Batyrev, I. G.; Norman, A. G.; Zhang, S.; Wei, S. H. (2004). Quadruple-Period Ordering in MBE GaAsSb Alloys. Norman, A. G., et al., eds. Self-Organized Processes in Semiconductor Heteroepitaxy: Proceedings of the Materials Research Society Symposium, 1-5 December 2003, Boston, Massachusetts. Materials Research Society Symposium Proceedings, Vol. 794. Warrendale, PA: Materials Research Society pp. 297-306; NREL Report No. CP-590-37300.

235.  Dalpian, G. M.; Wei, S. H. (2004). Hole-Mediated Stabilization of Cubic GaN. Article No. 216401. Physical Review Letters. Vol. 93(21), 19 November 2004; 4 pp.; NREL Report No. JA-590-35821. http://dx.doi.org/10.1103/PhysRevLett.93.216401

236.  Yan, Y.; Dalpian, G. M.; Al-Jassim, M. M.; Wei, S. H. (2004). Energetics and Electronic Structure of Stacking Faults in ZnO. Article No. 193206. Physical Review B: Condensed Matter and Materials Physics. Vol. 70(19), 2004; 4 pp.; NREL Report No. JA-520-37869. http://dx.doi.org/10.1103/PhysRevB.70.193206

237.  Li, J.; Nam, K. B.; Nakarmi, M. L.; Lin, J. Y.; Jiang, H. X.; Carrier, P.; Wei, S. H. (2003). Band Structure and Fundamental Optical Transitions in Wurtzite AlN. Applied Physics Letters. Vol. 83(25), 22 December 2003; pp. 5163-5165; NREL Report No. JA-590-35933. http://dx.doi.org/10.1063/1.1633965

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238.  Wei, S. H. (2003). III-Nitride Semiconductors for Photovoltaic Applications. NCPV and Solar Program Review Meeting Proceedings, 24-26 March 2003, Denver, Colorado (CD-ROM). NREL/CD-520-33586. Golden, CO: National Renewable Energy Laboratory 6 pp.; NREL Report No. CP-590-33560.

239.  Segev, D.; Wei, S. -H. (2003). Design of Shallow Donor Levels in Diamond by Isovalent-Donor Coupling. Article No. 126406. Physical Review Letters. Vol. 91(12), 2003; 4 pp.; NREL Report No. JA-590-34384. http://dx.doi.org/10.1103/PhysRevLett.91.126406

240.  Wei, S. H.; Nie, X.; Batyrev, I.; Zhang, S. B. (2003). Breakdown of the Band-Gap-Common-Cation Rule: The Origin of the Small Band Gap of InN. Article No. 165209. Physical Review. B, Condensed Matter and Materials Physics. Vol. 67(16), 2003; 4 pp.; NREL Report No. JA-590-34483. http://dx.doi.org/10.1103/PhysRevB.67.165209

241.  Segev, D.; Wei, S. -H. (2003). Effects of Covalency, p-d Coupling, and Epitaxial Strain on the Band Offsets of II-VI Semiconductors. Article No. 165336. Physical Review. B, Condensed Matter and Materials Physics. Vol. 68(16), 2003; 5 pp.; NREL Report No. JA-590-33871. http://dx.doi.org/10.1103/PhysRevB.68.165336

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242.  Ptak, A. J.; Kurtz, S.; Johnston, S. W.; Friedman, D. J.; Geisz, J. F.; Olson, J. M.; McMahon, W. E.; Kibbler, A. E.; Kramer, C.; Young, M.; Wei, S.-H; Zhang, S.B.; Janotti, A.; Carrier, P.; Crandall, R. S.; Keyes, B. M.; Dippo, P.; Norman, A. G.; Metzger, W. K.; Ahrenkiel, R. K. (2003). Defects in GaInNAs: What We've Learned So Far. NCPV and Solar Program Review Meeting Proceedings, 24-26 March 2003, Denver, Colorado (CD-ROM). NREL/CD-520-33586. Golden, CO: National Renewable Energy Laboratory 7 pp.; NREL Report No. CP-520-33555.

243.  Janotti, A.; Wei, S. H.; Bellaiche, L. (2003). Electronic and Magnetic Properties of MnN Versus MnAs. Applied Physics Letters. Vol. 82(5), 3 January 2003; pp. 766-768; NREL Report No. JA-590-33849. http://dx.doi.org/10.1063/1.1542672

244.  Luo, X.; Zhang, S. B.; Wei, S.-H. (2003). Electronic and Optical Properties of ...delta...-Layer GaN/(GaAs)n Superlattices. Article No. 235305. Physical Review B. Vol. 67, 2003; 4 pp.; NREL Report No. JA-590-33176. http://dx.doi.org/10.1103/PhysRevB.67.235305

245.  Coutts, T. J.; Li, X.; Ginley, D. S.; Perkins, J. D.; Wei, S. H.; Nie, X.; Zhang, S. B. (2003). Overview of Research into Transparent Conducting Oxides at NREL. Vincenzini, P., ed. CIMTEC 2002: Proceedings of the 10th International Ceramics Congress and 3rd Forum on New Materials, July 2002, Florence, Italy. Faenza, Italy: Techna Srl Part D: pp. 1061-1072; NREL Report No. CP-520-35977.

246.  Janotti, A.; Wei, S. H.; Zhang, S. B.; Kurtz, S.; Van de Walle, C. G. (2003). Interactions Between Nitrogen, Hydrogen, and Gallium Vacancies in GaAs1-xNx Alloys. Article No. 161201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 67(16), 2003; 4 pp.; NREL Report No. JA-590-34433. http://dx.doi.org/10.1103/PhysRevB.67.161201

247.  Janotti, A.; Wei, S. -H.; Zhang, S. B. (2003). Donor-Donor Binding in Semiconductors: Engineering Shallow Donor Levels for ZnTe. Applied Physics Letters. Vol. 83(17), 2003; pp. 3522-3524; NREL Report No. JA-590-35458. http://dx.doi.org/10.1063/1.1622791

248.  Luo, X.; Zhang, S. B.; Wei, S.-H. (2003). Understanding Ultrahigh Doping: The Case of Boron in Silicon. Article No. 026103. Physical Review Letters. Vol. 90(2), 17 January 2003; 4 pp.; NREL Report No. JA-590-32823. http://dx.doi.org/10.1103/PhysRevLett.90.026103

249.  Batyrev, I. G.; Norman, A. G.; Zhang, S. B.; Wei, S. H. (2003). Growth Model for Atomic Ordering: The Case for Quadruple-Period Ordering in GaAsSv Alloys. Article No. 026102. Physical Review Letters. Vol. 90(2), 17 January 2003; 4 pp.; NREL Report No. JA-590-33850. http://dx.doi.org/10.1103/PhysRevLett.90.026102

250.  Chang, C. -H.; Wei, S. -H.; Johnson, J. W.; Zhang, S. B.; Leyarovska, N.; Bunker, G.; Anderson, T. J. (2003). Local Structure of CuIn3Se5: X-Ray Absorption Fine Structure Study and First-Principles Calculations. Article No. 054108. Physical Review. B, Condensed Matter and Materials Physics. Vol. 68(05), 2003; 9 pp.; NREL Report No. JA-590-35449. http://dx.doi.org/10.1103/PhysRevB.68.054108

251.  Janotti, A.; Wei, S. -H. (2003). Epitaxially Stabilized AgGaSe2 for High-Efficiency Spin-Polarized Electron Source. Journal of Physics and Chemistry of Solids. Vol. 64, 2003; pp. 1881-1885; NREL Report No. JA-590-35459. http://dx.doi.org/10.1016/S0022-3697(03)00145-8

252.  Wei, S. H.; Zhang, S. B. (2002). First-Principles Study of Doping Limits of CdTe. Physica Status Solidi B - Basic Research. Vol. 229(1), 2002; pp. 305-310; NREL Report No. JA-590-32027. http://dx.doi.org/10.1002/1521-3951(200201)229:1<305::AID-PSSB305>3.0.CO;2-3

253.  Wei, S. H.; Zhang, S. B. (2002). Chemical Trends of Defect Formation and Doping Limit in II-VI Semiconductors: The Case of CdTe. Article No. 155211. Physical Review. B, Condensed Matter and Materials Physics. Vol. 66(15), 2002; 10 pp.; NREL Report No. JA-590-33310. http://dx.doi.org/10.1103/PhysRevB.66.155211

254.  Janotti, A.; Wei, S. H.; Zhang, S. B. (2002). Theoretical Study of the Effects of Isovalent Coalloying of Bi and N in GaAs. Article No. 115203. Physical Review. B, Condensed Matter and Materials Physics. Vol. 65, 2002; 5 pp.; NREL Report No. JA-590-29647. http://dx.doi.org/10.1103/PhysRevB.65.115203

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255.  Wei, S.-H.; Nie, X.; Zhang, S. B. (2002). Electronic Structure and Doping of P-Type Transparent Conducting Oxides: Preprint. 7 pp.; NREL Report No. CP-520-32199.

256.  Wei, S. H.; Nie, Z.; Zhang, S. B. (2002). Electronic Structure and Doping of P-Type Transparent Conducting Oxides. Conference Record of the Twenty-Ninth IEEE Photovoltaic Specialists Conference--2002, 19-24 May 2002, New Orleans, Louisiana. Piscataway, NJ: Institute of Electrical and Electronics Engineers, Inc. (IEEE) pp. 496-499; NREL Report No. CP-520-33693.

257.  Alvarez-Garcia, J.; Perez-Rodriguez, A.; Barcones, B.; Romano-Rodriguez, A.; Morante, J. R.; Janotti, A.; Wei, S. H.; Scheer, R. (2002). Polymorphism in CuInS2 Epilayers: Origin of Additional Raman Modes. Applied Physics Letters. Vol. 80(4), 28 January 2002; pp. 562-564; NREL Report No. JA-590-32043. http://dx.doi.org/10.1063/1.1435800

258.  Janotti, A.; Zhang, S. B.; Wei, S. H. (2002). Nitrogen-Stabilized H2* Defects in GaP:N. Ashok, S., et al., eds. Defect and Impurity Engineered Semiconductors and Devices III: Proceedings of the Materials Research Society Symposium: 1-5 April 2002, San Francisco, California. Materials Research Society Symposium Proceedings, Vol. 719. Warrendale, PA: Materials Research Society pp. 159-165; NREL Report No. CP-520-34225.

259.  Wei, S. H. (2002). Chapter 15: Effects of Ordering on Physical Properties of Semiconductor Alloys. Mascarenhas, A. ed. Spontaneous Ordering in Semiconductor Alloys. Dordrecht, The Netherlands: Kluwer Academic/Plenum Publishers pp. 423-450; NREL Report No. CH-590-34992.

260.  Janotti, A.; Zhang, S. B.; Wei, S. H. (2002). Hydrogen Vibration Modes in GaP:N: The Pivotal Role of Nitrogen in Stabilizing the H2 Complex. Article No. 125506. Physical Review Letters. Vol. 88(12), 25 March 2002; 4 pp.; NREL Report No. JA-590-32605. http://dx.doi.org/10.1103/PhysRevLett.88.125506

261.  Janotti, A.; Wei, S. H. (2002). Computational Design of a Material for High-Efficiency Spin-Polarized Electron Source. Applied Physics Letters. Vol. 81(21), 18 November 2002; pp. 3957-3959; NREL Report No. JA-590-33333. http://dx.doi.org/10.1063/1.1521510

262.  Nie, X.; Wei, S. H.; Zhang, S. B. (2002). First-Principles Study of Transparent p-Type Conductive SrCu2O2 and Related Compounds. Article No. 075111. Physical Review. B, Condensed Matter and Materials Physics. Vol. 65(7), 2002; 8 pp.; NREL Report No. JA-590-32036. http://dx.doi.org/10.1103/PhysRevB.65.075111

263.  Zhang, S. B.; Wei, S. H. (2002). Self-Doping of Cadmium Stannate in the Inverse Spinel Structure. Applied Physics Letters. Vol. 80(8), 25 February 2002; pp. 1376-1378; NREL Report No. JA-590-32047. http://dx.doi.org/10.1063/1.1452789

264.  Luo, X.; Zhang, S.B.; Wei, S.-H. (2002). Chemical Design of Direct-Gap Light-Emitting Silicon. Article No. 076802. Physical Review Letters. Vol. 89(7), 12 August 2002; 4 pp.; NREL Report No. JA-590-31334. http://dx.doi.org/10.1103/PhysRevLett.89.076802

265.  Al-Yacoub, A.; Bellaiche, L.; Wei, S. H. (2002). Piezoelectric Coefficients of Complex Semiconductor Alloys from First-Principles: The Case of Ga1-xInxN. Article No. 057601. Physical Review Letters. Vol. 89(5), 29 July 2002; 4 pp.; NREL Report No. JA-590-32889. http://dx.doi.org/10.1103/PhysRevLett.89.057601

266.  Park, C. H.; Zhang, S. B.; Wei, S. H. (2002). Origin of p-Type Doping Difficulty in ZnO: The Impurity Perspective. Article No. 073202. Physical Review. B, Condensed Matter and Materials Physics. Vol. 66(7), 2002; 3 pp.; NREL Report No. JA-590-33302. http://dx.doi.org/10.1103/PhysRevB.66.073202

267.  Janotti, A.; Zhang, S. B.; Wei, S. H.; Van de Walle, C. G. (2002). Effects of Hydrogen on the Electronic Properties of Dilute GaAsN Alloys. Physical Review Letters. Vol. 89(8), 19 August 2002; pp. 086403/1-4; NREL Report No. JA-590-33307. http://dx.doi.org/10.1103/PhysRevLett.89.086403

268.  Nie, X.; Wei, S. H.; Zhang, S. B. (2002). Bipolar Doping and Band-Gap Anomalies in Delafossite Transparent Conductive Oxides. Article No. 066405. Physical Review Letters. Vol. 88(6), 11 February 2002; 4 pp.; NREL Report No. JA-590-32038. http://dx.doi.org/10.1103/PhysRevLett.88.066405

269.  Zhang, S. B.; Wei, S. H. (2002). Reconstruction and Energetics of the Polar (112) and (112) versus the Nonpolar (220) Surfaces of CuInSe2. Article No. 081402. Physical Review. B, Condensed Matter and Materials Physics. Vol. 65(8), 2002; 4 pp.; NREL Report No. JA-590-32033. http://dx.doi.org/10.1103/PhysRevB.65.081402

270.  Zhang, S. B.; Wei, S. H. (2001). Reconstruction and Energetics of the Polar (112) and (112) Versus the Non-Polar (220) Surfaces of CuInSe2. Proceedings of the 2001 NCPV Program Review Meeting, 14-17 October 2001, Lakewood, Colorado (CD-ROM). NREL/EL-520-31065. Golden, CO: National Renewable Energy Laboratory 2 pp.; NREL Report No. CP-520-34081.

271.  Zhang, S. B.; McMahon, W. E.; Olson, J. M.; Wei, S. H. (2001). Steps on As-Terminated Ge(001) Revisited: Theory versus Experiment (Article No. 166104). Physical Review Letters. Vol. 87(16), 15 October 2001; 4 pp.; NREL Report No. JA-590-31821. http://dx.doi.org/10.1103/PhysRevLett.87.166104

272.  Zhang, S. B.; Wei, S. H. (2001). Nitrogen Solubility and N-Induced Defect Complexes in Epitaxial GaAs:N. Hofmann, D., ed. Physica B - Condensed Matter. Proceedings of the International Conference on Defects in Semiconductors, 16 July 2001, Giessen, Germany. Vol. 308-310(1-4), December 2001; pp. 839-842; NREL Report No. JA-590-32026. http://dx.doi.org/10.1016/S0921-4526(01)00890-0

273.  Zhang, S. B.; Wei, S. H.; Yan, Y. (2001). Thermodynamics of Codoping: How Does it Work?. Physica B Condensed Matter. Vol. 302-303, 2001; pp. 135-139; NREL Report No. JA-590-31091. http://dx.doi.org/10.1016/S0921-4526(01)00418-5

274.  Zhang, S. B.; Wei, S. H.; Zunger, A. (2001). Intrinsic n-Type versus p-Type Doping Asymmetry and the Defect Physics of ZnO (Article No. 075205). Physical Review. B, Condensed Matter and Materials Physics. Vol. 63(7), 2001; 7 pp.; NREL Report No. JA-590-30630. http://dx.doi.org/10.1103/PhysRevB.63.075205

275.  Wei, S. H.; Zhang, S. B. (2001). Theoretical Study of Doping Limits of CdTe. Proceedings of the 2001 NCPV Program Review Meeting, 14-17 October 2001, Lakewood, Colorado (CD-ROM). NREL/EL-520-31065. Golden, CO: National Renewable Energy Laboratory 2 pp.; NREL Report No. CP-520-34079.

276.  Wei, S. H.; Zhang, S. B. (2001). First-Principles Study of Cation Distribution in Eighteen Closed-Shell A/supII/B2/supIII/O4 and A/supIV/B2/supII/O4 Spinel Oxides. Physical Review. B, Condensed Matter. Vol. 63(4), 9 January 2001; 045112 (8 pp.); NREL Report No. JA-590-30060. http://dx.doi.org/10.1103/PhysRevB.63.045112

277.  Zhang, S. B.; Wei, S. H. (2001). Nitrogen Solubility and Nitrogen Induced Defect Complexes in Epitaxially Grown GaAsN. Miura, N. Proceedings of the 25th International Conference on the Physics of Semiconductors, 17-22 September 2000, Osaka, Japan. Berlin, Germany: Springer-Verlag Part II: pp. 1493-1494; NREL Report No. CP-590-30987.

278.  Janotti, A.; Wei, S. H.; Zhang, S. B.; Kurtz, S. (2001). Structural and Electronic Properties of ZnGeAs2. (Article No. 195210). Physical Review. B, Condensed Matters and Materials Physics. Vol. 63(19), 2001; 7 pp.; NREL Report No. JA-520-28869. http://dx.doi.org/10.1103/PhysRevB.63.195210

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279.  Wei, S. H.; Zhang, S. B. (2001). Theoretical Study of Doping Limits of CdTe: Preprint. 4 pp.; NREL Report No. CP-590-31012.

280.  Zhang, S. B.; Wei, S. H. (2001). Nitrogen Solubility and Induced Defect Complexes in Epitaxial GaAs:N. Physical Review Letters. Vol. 86(9), 26 February 2001; pp. 1789-1792; NREL Report No. JA-590-28733. http://dx.doi.org/10.1103/PhysRevLett.86.1789

281.  Janotti, A.; Wei, S. H.; Singh, D. J. (2001). Frist-Principles Study of the Stability of BN and C (Article No. 174107). Physical Review, B. Condensed Matter and Materials Physics. Vol. 64(17), 2001; 5 pp.; NREL Report No. JA-590-31816. http://dx.doi.org/10.1103/PhysRevB.64.174107

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282.  Zhang, S. B.; Wei, S. H. (2001). Reconstruction and Energetics of the Polar (112) and ( 1 1 2 ) Versus the Non-Polar (220) Surfaces of CuInSe2: Preprint. 4 pp.; NREL Report No. CP-590-31010.

283.  Chang, C. H.; Wei, S. H.; Ahrenkiel, S. P.; Johnson, J. W.; Stanbery, B. J.; Anderson, T. J.; Zhang, S. B.; Al-Jassim, M. M.; Bunker, G.; Payzant, E. A.; Duran, R. (2001). Structure Investigations of Several In-Rich (Cu2Se)x(In2Se3)1-x Compositions: From Local Structure to Long Range Order. Birkmire, R., et al., eds. II-IV Compound Semiconductor Photovoltaic Materials: Proceedings of the Materials Research Society Symposium, 16-20 April 2001, San Francisco, California. Materials Research Society Symposium Proceedings, Vol. 668. Warrendale, PA: Materials Research Society pp. H4.3.1 - H4.3.6; NREL Report No. CP-520-33272.

284.  Wei, S. H.; Zhang, S. B. (2000). Structure Stability and Carrier Localization in CdX (X=S,Se,Te) Semiconductors. Physical Review. B, Condensed Matters. Vol. 62(11), 15 September 2000-I; pp. 6944-6947; NREL Report No. JA-590-29557. http://dx.doi.org/10.1103/PhysRevB.62.6944

285.  Wei, S. H.; Zhang, S.; Zunger, A. (2000). Band Structure and Stability of Ternary Semiconductor Polytypes. Hwang, H. L., et al., eds. Japanese Journal of Applied Physics Supplement 39-1. ICTMC-12: Proceedings of the 12th International Conference on Ternary and Multinary Compounds, 13-17 March 2000, Hsin-chu, Taiwan, R.O.C.. Vol. 39, 2000; pp. 237-238; NREL Report No. JA-590-30979.

286.  Wei, S. H.; Zhang, S. B.; Zunger, A. (2000). First-Principles Calculation of Band Offsets, Optical Bowings, and Defects in CdS, CdSe, CdTe, and Their Alloys. Journal of Applied Physics. Vol. 87(3), 1 February 2000; pp. 1304-1311; NREL Report No. 28303. http://dx.doi.org/10.1063/1.372014

287.  Zhang, S. B.; Wei, S. H.; Zunger, A. (2000). Microscopic Origin of the Phenomenological Equilibrium "Doping Limit Rule" in n-Type III-V Semiconductors. Physical Review Letters. Vol. 84(6), 7 February 2000; pp. 1232-1235; NREL Report No. 28310. http://dx.doi.org/10.1103/PhysRevLett.84.1232

288.  Chang, C. H.; Wei, S. H.; Johnson, W.; Bhattacharya, R.; Stanbery, B.; Anderson, T.; Duran, R. (2000). Long and Short Range Ordering of CuInSe2. Hwang, H. L., et al., eds. Japanese Journal of Applied Physics Supplement 39-1. ICTMC-12: Proceedings of the 12th International Conference on Ternary and Multinary Compounds, 13-17 March 2000, Hsin-chu, Taiwan, R.O.C.. Vol. 39, 2000; pp. 411-412; NREL Report No. JA-590-30981.

289.  Wei, S. H.; Zhang, S. B. (2000). Electronic Structures and Defect Physics of Cd-Based Semiconductors. Conference Record of the Twenty-Eighth IEEE Photovoltaic Specialists Conference--2000, 15-22 September 2000, Anchorage, Alaska. Piscataway, NJ: Institute of Electrical and Electronics Engineers, Inc. pp. 483-486; NREL Report No. CP-520-30322.

290.  Wei, S. H. (2000). Electronic Structure and Stability of Spinel Oxides. Hwang, H. L., et al., eds. Japanese Journal of Applied Physics Supplement 39-1. ICTMC-12: Proceedings of the 12th International Conference on Ternary and Multinary Compounds, 13-17 March 2000, Hsin-chu, Taiwan, R.O.C.. Vol. 39, 2000; pp. 251-256; NREL Report No. JA-590-30980.

291.  Yan, Y.; Al-Jassim, M. M.; Jones, K. M.; Wei, S. H.; Zhang, S. B. (2000). Observation and First-Principles Calculation of Buried Wurtzite Phases in Zinc-Blende CdTe Thin Films. Applied Physics Letters. Vol. 77(10), 4 September 2000; pp. 1461-1463; NREL Report No. JA-520-28027. http://dx.doi.org/10.1063/1.1308062

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292.  Wei, S.-H.; Zhang, S. B. (2000). ZB/WZ Band Offsets and Carrier Localization in CdTe Solar Cells. Program and Proceedings: NCPV Program Review Meeting 2000, 16-19 April 2000, Denver, Colorado. NREL/BK-520-28064. Golden, CO: National Renewable Energy Laboratory pp. 293-294; NREL Report No. CP-590-28291.

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293.  Chang, C. H.; Wei, S. H.; Leyarovska, N.; Johnson, J. W.; Zhang, S. B.; Stanbery, B. J.; Anderson, T. J. (2000). Local Structure of CuIn3Se5. Program and Proceedings: NCPV Program Review Meeting 2000, 16-19 April 2000, Denver Colorado. NREL/BK-520-28064. Golden, CO: National Renewable Energy Laboratory pp. 247-248; NREL Report No. CP-520-29672.

294.  Wei, S. H.; Zunger, A. (1999). Predicted Band-Gap Pressure Coefficients of All Diamond and Zinc-Blende Semiconductors: Chemical Trends. Physical Review. B, Condensed Matter. Vol. 60(8), 15 August 1999-II; pp. 5404-5411; NREL Report No. 27886. http://dx.doi.org/10.1103/PhysRevB.60.5404

295.  Wei, S. H.; Zhang, S. B.; Zunger, A. (1999). Band Structure and Stability of Zinc-Blende-Based Semiconductor Polytypes. Physical Review. B, Condensed Matter. Vol. 59(4), 15 January 1999-II; pp. R2478-R2481; NREL Report No. 27001. http://dx.doi.org/10.1103/PhysRevB.59.R2478

296.  Wang, L. W.; Wei, S. H.; Mattila, T.; Zunger, A.; Vurgaftman, I.; Meyer, J. R. (1999). Multiband Coupling and Electronic Structure of (InAs)n/(GaSb)n Superlattices. Physical Review. B, Condensed Matter. Vol. 60(8), 15 August 1999-II; pp. 5590-5596; NREL Report No. 27215. http://dx.doi.org/10.1103/PhysRevB.60.5590

297.  Rockett, A.; Bhattacharya, R. N.; Eberspacher, C.; Kapur, V.; Wei, S.-H. (1999). Basic Research Opportunities in Cu-Chalcopyrite Photovoltaics. Benner, J.; Deb, S.; McConnell, R., eds. Workshop on Basic Research Opportunities in Photovoltaics: Proceedings of the Workshop Held in Conjunction with the 195th Meeting of the Electrochemical Society, 3 May 1999, Seattle, Washington. NREL/BK-590-26952. Golden, CO: National Renewable Energy Laboratory pp. 33-41; NREL Report No. 27172.

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298.  Rockett, A.; Bhattacharya, R. N.; Eberspacher, C.; Kapur, V.; Wei, S. H. (1999). Basic Research Opportunities in Cu-Chalcopyrite Photovoltaics: Preprint. 11 pp.; NREL Report No. CP-520-29587.

299.  Bellaiche, L.; Mattila, T.; Wang, L. W.; Wei, S. H.; Zunger, A. (1999). Resonant Hole Localization and Anomalous Optical Bowing in InGaN Alloys. Applied Physics Letters. Vol. 74(13), 29 March 1999; pp. 1842-1844; NREL Report No. 27024. http://dx.doi.org/10.1063/1.123687

300.  Rockett, A.; Bhattacharya, R. N.; Eberspacher, C.; Kapur, V.; Wei, S. H. (1999). Basic Research Opportunities in Cu-Chalcopyrite Photovoltaics. Kapur, V. K., et al., eds. Photovoltaics for the 21st Century: Proceedings of the Electrochemical Society International Symposium, May 1999, Seattle, Washington. Electrochemical Society Proceedings, Vol. 99-11. Pennington, NJ: The Electrochemical Society, Inc. pp. 232-240; NREL Report No. CP-520-29574.

301.  Mattila, T.; Wei, S. H.; Zunger, A. (1999). Electronic Structure of "Sequence Mutations" in Ordered GaInP2 Alloys. Physical Review Letters. Vol. 83(10), 6 September 1999; pp. 2010-2013; NREL Report No. 27217. http://dx.doi.org/10.1103/PhysRevLett.83.2010

302.  Zhang, S. B.; Wei, S. H.; Zunger, A. (1999). Elements of Doping Engineering in Semiconductors. Al-Jassim, M.; Thornton, J. P.; Gee, J. M., eds. NCPV Photovoltaics Program Review: Proceedings of the 15th Conference, 9-11 September 1998, Denver, Colorado. AIP Conference Proceedings 462. Woodbury, NY: American Institute of Physics pp. 62-69; NREL Report No. 27368.

303.  Zhang, S. B.; Wei, S. H.; Zunger, A. (1999). Overcoming Doping Bottlenecks in Semiconductors and Wide-Gap Materials. Physica B. Vol. 273-274, 19990000; pp. 976-980; NREL Report No. 28288. http://dx.doi.org/10.1016/S0921-4526(99)00605-5

304.  Wei, S. H.; Zhang, S. B.; Zunger, A. (1999). Effects of Na on the Electrical and Structural Properties of CuInSe2. Journal of Applied Physics. Vol. 85(10), 15 May 1999-I; pp. 7214-7218; NREL Report No. 27219. http://dx.doi.org/10.1063/1.370534

305.  Mattila, T.; Wei, S. H.; Zunger, A. (1999). Localization and Anticrossing of Electron Levels in GaAs1-xNx Alloys. Physical Review. B, Condensed Matter. Vol. 60(16), 15 October 1999-II; pp. R11,245-R11,248; NREL Report No. 27887. http://dx.doi.org/10.1103/PhysRevB.60.R11245

306.  Su, D. S.; Wei, S. H. (1999). Transmission Electron Microscopy Investigation and First-Principles Calculation of the Phase Stability in Epitaxial CuInSe2 and CuGaSe2 Films. Applied Physics Letters. Vol. 74(17), 26 April 1999; pp. 2483-2485; NREL Report No. 27248. http://dx.doi.org/10.1063/1.123014

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307.  Zhang, S. B.; Wei, S. H.; Zunger, A. (1998). Elements of Doping Engineering in Semiconductors. 10 pp.; NREL Report No. CP-590-25746.

308.  Wei, S. H. (1998). Spin Polarization of Photoelectrons from Ordered Semiconductor Alloys. Holt, R. J.; Miller, M. A., eds. Polarized Gas Targets and Polarized Beams: Proceedings of the 7th International Workshop, 18-22 August 1997, Urbana, Illinois. AIP Conference Proceedings No. 421. New York: American Institute of Physics pp. 284-295; NREL Report No. 25444.

309.  Wei, S. H.; Zunger, A. (1998). Calculated Natural Band Offsets of All II-VI and III-V Semiconductors: Chemical Trends and the Role of Cation D Orbitals. Applied Physics Letters. Vol. 72(16), 20 April 1998; pp. 2011-2013; NREL Report No. 25445. http://dx.doi.org/10.1063/1.121249

310.  Wei, S. H.; Zhang, S. B.; Zunger, A. (1998). Why is Heavily-defected CuInSe2 a Good Opto-electronic Material: Defect Physics in CuInSe2. Tomlinson, R. D.; Hill, A. E.; Pilkington, R. D., eds. Ternary and Multinary Compounds: Proceedings of the 11th International Conference on Ternary and Multinary Compounds, ICTMC-11, 8-12 September 1997, Salford. Institute of Physics Conference Series Number 152. Philadelphia, PA: Institute of Physics pp. 765-771; NREL Report No. 24905.

311.  Wang, L. W.; Bellaiche, L.; Wei, S. H.; Zunger, A. (1998). 'Majority Representation' of Alloy Electronic States. Physical Review Letters. Vol. 80(21), 25 May 1998; pp. 4725-4728; NREL Report No. 25426. http://dx.doi.org/10.1103/PhysRevLett.80.4725

312.  Zhang, S. B.; Wei, S. H.; Zunger, A.; Katayama-Yoshida, H. (1998). Defect Physics of the CuInSe2 Chalcopyrite Semiconductor. Physical Review. B, Condensed Matter. Vol. 57(16), 15 April 1998-II; pp. 9642-9656; NREL Report No. 24907. http://dx.doi.org/10.1103/PhysRevB.57.9642

313.  Wei, S. H.; Zunger, A.; Choi, I. H.; Yu, P. Y. (1998). Trends in Band-Gap Pressure Coefficients in Chalcopyrite Semiconductors. Physical Review. B, Condensed Matter. Vol. 58(4), 15 July 1998-II; pp. R1710-R1713; NREL Report No. 25449. http://dx.doi.org/10.1103/PhysRevB.58.R1710

314.  Wei, S. H.; Zhang, S. B.; Zunger, A. (1998). Effects of Ga Addition to CuInSe2 on Its Electronic, Structural, and Defect Properties. Applied Physics Letters. Vol. 72(24), 15 June 1998; pp. 3199-3201; NREL Report No. 25448. http://dx.doi.org/10.1063/1.121548

315.  Zhang, S. B.; Wei, S. H.; Zunger, A. (1998). Phenomenological Model for Systematization and Prediction of Doping Limits in II-VI and I-III-VI2 Compounds. Journal of Applied Physics. Vol. 83(6), 15 March 1998; pp. 3192-3196; NREL Report No. 24487. http://dx.doi.org/10.1063/1.367120

316.  Wei, S. H.; Zunger, A. (1998). Fingerprints of CuPt Ordering in III-V Semiconductor Alloys: Valence-Band Splittings, Band-Gap Reduction, and X-Ray Structure Factors. Physical Review. B, Condensed Matter. Vol. 57(15), 15 April 1998-I; pp. 8983-8988; NREL Report No. 25447. http://dx.doi.org/10.1103/PhysRevB.57.8983

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317.  Zunger, A.; Zhang, S. B.; Wei, S. H. (1997). Revisiting the Defect Physics in CuInSe2 and CuGaSe2. 6 pp.; NREL Report No. CP-450-23581.

318.  Bellaiche, L.; Wei, S. H.; Zunger, A. (1997). Composition Dependence of Interband Transition Intensities in GaPN, GaAsN, and GaPAs Alloys. Physical Review. B, Condensed Matter. Vol. 56(16), 15 October 1997-II; pp. 10,233-10,240; NREL Report No. TP-450-22258. http://dx.doi.org/10.1103/PhysRevB.56.10233

319.  Wei, S. H.; Zunger, A. (1997). Electronic and Structural Anomalies in Lead Chalcogenides. Physical Review. B, Condensed Matter. Vol. 55(20), 15 May 1997-II; pp. 13,605-13,610; NREL Report No. 24289. http://dx.doi.org/10.1103/PhysRevB.55.13605

320.  Zunger, A.; Zhang, S. B.; Wei, S. H. (1997). Revisiting the Defect Physics in CuInSe2 and CuGaSe2. Conference Record of the Twenty Sixth IEEE Photovoltaic Specialists Conference, 29 September - 3 October 1997, Anaheim, California. New York: Institute of Electrical and Electronics Engineers pp. 313-318; NREL Report No. 24951.

321.  Zhang, S. B.; Wei, S. H.; Zunger, A. (1997). Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs. Physical Review Letters. Vol. 78(21), 26 May 1997; pp. 4059-4062; NREL Report No. 23340. http://dx.doi.org/10.1103/PhysRevLett.78.4059

322.  Wei, S. H.; Zunger, A. (1997). Point-Ion Versus Density Functional Calculations of Electric Field Gradients in Ordered GaInP2. Jounal of Chemical Physics. Vol. 107(6), 8 August 1997; pp. 1931-1935; NREL Report No. 22093. http://dx.doi.org/10.1063/1.474544

323.  Zunger, A.; Zhang, S. B.; Wei, S. H. (1997). Why Is CuInSe2 Tolerant to Defects and What Is the Origin of "Ordered Defect Structures". Witt, C. E.; Al-Jassim, M.; Gee, J. M., eds. NREL/SNL Photovoltaics Program Review: Proceedings of the 14th Conference, 18-22 November 1996, Lakewood, Colorado. AIP Conference Proceedings 394. Woodbury, NY: American Institute of Physics pp. 63-72; NREL Report No. 23656.

324.  Bellaiche, L.; Wei, S. H.; Zunger, A. (1997). Band Gaps of GaPN and GaAsN Alloys. Applied Physics Letters. Vol. 70(26), 30 June 1997; pp. 3558-3560; NREL Report No. TP-450-22717. http://dx.doi.org/10.1063/1.119232

325.  Bellaiche, L.; Wei, S. H.; Zunger, A. (1997). Bond-Length Distribution in Tetrahedral versus Octahedral Semiconductor Alloys: The Case of Ga1-xInxN. Physical Review. B, Condensed Matter. Vol. 56(21), 1 December 1997-I; pp. 13,872-13,877; NREL Report No. JA-450-23099. http://dx.doi.org/10.1103/PhysRevB.56.13872

326.  Franceschetti, A.; Wei, S. H.; Zunger, A. (1996). Prediction of New Fingerprints of Ordering in GaInP2 Alloys. Jones, E. D.; Mascarenhas, A.; Petroff, P., eds. Optoelectric Materials: Ordering, Composition Modulation, and Self-Assembled Structures; Proceedings of the Materials Research Society Symposium, 28-30 November 1995, Boston, Massachusetts. Materials Research Society Symposium Proceedings, Vol. 417. Pittsburgh, PA: Materials Research Society pp. 103-108; NREL Report No. 20567.

327.  Wolverton, C.; Zunger, A.; Froyen, S.; Wei, S. H. (1996). Point-Charge Electrostatics in Disordered Alloys. Physical Review, B. Condensed Matter. Vol. 54(11), 15 September 1996-I; pp. 7843-7856; NREL Report No. TP-451-21418. http://dx.doi.org/10.1103/PhysRevB.54.7843

328.  Wei, S. H.; Zunger, A. (1996). Valence Band Splittings and Band Offsets of AlN, GaN, and InN. Applied Physics Letters. Vol. 69(18), 28 October 1996; pp. 2719-2721; NREL Report No. 23056. http://dx.doi.org/10.1063/1.117689

329.  Wei, S. H.; Zunger, A. (1996). Chemical Trends in Band Offsets of Zn- and Mn-Based II-VI Superlattices: d-Level Pinning and Offset Compression. Physical Review. B, Condensed Matter. Vol. 53(16), 15 April 1996-II; pp. R10457 - R10460; NREL Report No. 21314. http://dx.doi.org/10.1103/PhysRevB.53.R10457

330.  Chen, G. D.; Smith, M.; Lin, J. Y.; Jiang, H. X.; Wei, S. H.; Khan, M. A.; Sun, C. J. (1996). Fundamental Optical Transitions in GaN. Applied Physics Letters. Vol. 68(20), 13 May 1996; pp. 2784-2786; NREL Report No. 21394. http://dx.doi.org/10.1063/1.116606

331.  Zunger, A.; Wei, S. H. (1996). Electronic Structure Theory of Chalcopyrite Alloys, Interfaces, and Ordered Vacancy Compounds. Ullal, H. S.; Witt, C. E., eds. 13th NREL Photovoltaics Program Review: Proceedings of the Review Meeting, 16-19 May 1995, Lakewood, Colorado. AIP Conference Proceedings No. 353. New York: American Institute of Physics pp. 155-160; NREL Report No. 21036.

332.  Bellaiche, L.; Wei, S. H.; Zunger, A. (1996). Localization and Percolation in Semiconductor Alloys: GaAsN vs GaAsP. Physical Review. B, Condensed Matter. Vol. 54(24), 15 December 1996-II; pp. 17568-17576; NREL Report No. TP-451-21537. http://dx.doi.org/10.1103/PhysRevB.54.17568

333.  Wei, S.; Franceschetti, A.; Zunger, A. (1996). Dependence of Optical Properties of Semiconductor Alloys on Long Range Order, Strain and Pressure. Jones, E. D.; Mascarenhas, A.; Petroff, P., eds. Optoelectronic Materials: Ordering, Composition Modulation, and Self-Assembled Structures; Proceedings of the Materials Research Society Symposium, 28-30 November 1995, Boston, Massachusetts. Materials Research Society Symposium Proceedings, Vol. 417. Pittsburgh, PA: Materials Research Society pp. 3-17; NREL Report No. 21703.

334.  Wei, S. H.; Zunger, A. (1996). Giant and Composition-Dependent Optical Bowing Coefficient in GaAsN Alloys. Physical Review Letters. Vol. 76(4), 22 January 1996; pp. 664-667; NREL Report No. TP-451-8252. http://dx.doi.org/10.1103/PhysRevLett.76.664

335.  Wei, S. H.; Zunger, A. (1995). InAsSb/InAs: A Type-I or a Type-II Band Alignment. Physical Review. B, Condensed Matter. Vol. 52(16), 15 October 1995 - II; pp. 12039-12044; NREL Report No. TP-451-7706. http://dx.doi.org/10.1103/PhysRevB.52.12039

336.  Zhang, S. B.; Wei, S. H.; Zunger, A. (1995). d-Band Excitations in II-VI Semiconductors: A Broken-Symmetry Approach to the Core Hole. Physical Review. B, Condensed Matter. Vol. 52(19), 15 November 1995 - I; pp. 13975-13982; NREL Report No. 20055. http://dx.doi.org/10.1103/PhysRevB.52.13975

337.  Wei, S. H.; Zunger, A. (1995). Optical Properties of Ga0.5In0.5P: Effects of Strain and Ordering. Lockwood, D. J., ed. Proceedings of the 22nd International Conference on the Physics of Semiconductors, 15-19 August 1994, Vancouver, Canada. New Jersey: World Scientific Vol. 2: pp. 1268-1271; NREL Report No. 21227.

338.  Wei, S. H.; Zunger, A. (1995). Theory of Reflectance-Difference Spectroscopy in Ordered III-V Semiconductor Alloys. Physical Review. B, Condensed Matter. Vol. 51(20), 15 May 1995-II; pp. 14110-14114; NREL Report No. TP-451-7057. http://dx.doi.org/10.1103/PhysRevB.51.14110

339.  Wei, S. H.; Zunger, A. (1995). Band Offsets and Optical Bowings of Chalcopyrites and Zn-Based II-VI Alloys. Journal of Applied Physics. Vol. 78(6), 15 September 1995; pp. 3846-3856; NREL Report No. TP-451-7477. http://dx.doi.org/10.1063/1.359901

340.  Wei, S. H.; Franceschetti, A.; Zunger, A. (1995). E1, E2, and E'0 Transitions and Pressure Dependence in Ordered Ga0.5In0.5P. Physical Review. B, Condensed Matter. Vol. 51(19), 15 May 1995-I; pp. 13097-13102. http://dx.doi.org/10.1103/PhysRevB.51.13097

341.  Franceschetti, A.; Wei, S. H.; Zunger, A. (1995). Effects of Ordering on the Electron Effective Mass and Strain Deformation Potential in GaInP2: Deficiencies of the k-p Model. Physical Review. B, Condensed Matter. Vol. 52(19), 15 November 1995 - I; pp. 13992-13997; NREL Report No. TP-451-7998. http://dx.doi.org/10.1103/PhysRevB.52.13992

342.  Wei, S. H.; Zhang, S. B.; Zunger, A. (1994). Structural Instability in Zinc-Blende Semiconductors. Ferroelectrics. Vol. 155(1-4), 1994; pp. 127-132; NREL Report No. TP-451-5852.

343.  Wei, S. H.; Zunger, A. (1994). Optical Anisotropy and Spin Polarization in Ordered GaInP. Applied Physics Letters. Vol. 64(13), 28 March 1994; pp. 1676-1678; NREL Report No. TP-451-6211. http://dx.doi.org/10.1063/1.111828

344.  Yeh, C. Y.; Wei, S. H.; Zunger, A. (1994). Relationships Between the Band Gaps of the Zinc-Blende and Wurtzite Modifications of Semiconductors. Physical Review. B, Condensed Matter. Vol. 50(4), 15 July 1994-II; pp. 2715-2718; NREL Report No. TP-451-6631. http://dx.doi.org/10.1103/PhysRevB.50.2715

345.  Zunger, A.; Lu, Z. W.; Wei, S. H.; Ferreira, L. G.; Frota-Pessoa, S. (1994). Predictions of New Low Temperature Structures Using First-Principles Statistical Mechanics. Heiras, J. L.; Akachi, T., eds. Modern Topics of Condensed Matter: Proceedings of the XIII Winter Meeting on Low Temperature Physics, 19-22 January 1992, Vista Hermosa, Morelos, Mexico. Coyoacan, Mexico: Ediciones Tecnico Cientificas SA de CV pp. 147-160.

346.  Wei, S.; Zunger, A. (1994). Optical Properties of Zinc-Blende Semiconductor Alloys: Effects of Epitaxial Strain and Atomic Ordering. Physical Review. B, Condensed Matter. Vol. 49(20), 15 May 1994 - II; pp. 14337-14351; NREL Report No. TP-451-6052. http://dx.doi.org/10.1103/PhysRevB.49.14337

347.  Franceschetti, A.; Wei, S. H.; Zunger, A. (1994). Absolute Deformation Potentials of Al, Si, and NaCl. Physical Review. B, Condensed Matter. Vol. 50(24), 15 December 1994-II; pp. 17797-17801; NREL Report No. TP-451-7048. http://dx.doi.org/10.1103/PhysRevB.50.17797

348.  Franceschetti, A.; Wei, S. H.; Zunger, A. (1994). Type II - Type I Transition in (GaX)n/(InX)n (001) Superlattices (X=P,Sb) as a Function of Period n. Physical Review. B, Condensed Matter. Vol. 50(11), 15 September 1994-I; pp. 8094-8097; NREL Report No. TP-451-6613. http://dx.doi.org/10.1103/PhysRevB.50.8094

349.  Nelson, A. J.; Niles, D. W.; Schwerdtfeger, C. R.; Wei, S. H.; Zunger, A.; Hochst, H. (1994). Prediction and Observation of the II-VI/CuInSe2 Heterojunction Band Offsets. Journal of Electron Spectroscopy and Related Phenomena. Vol. 68, 1994; pp. 185-193; NREL Report No. TP-412-5193. http://dx.doi.org/10.1016/0368-2048(94)02116-3

350.  Lu, Z. W.; Laks, D. B.; Wei, S. H.; Zunger, A. (1994). First-Principles Simulated-Annealing Study of Phase Transitions and Short-Range Order in Transition-Metal and Semiconductor Alloys. Physical Review. B, Condensed Matter. Vol. 50(10), 1 September 1994-II; pp. 6642-6661; NREL Report No. TP-451-6408. http://dx.doi.org/10.1103/PhysRevB.50.6642

351.  Wei, S. H.; Zunger, A. (1994). Strain Effects on the Spectra of Spontaneously Ordered GaxIn1-xP. Applied Physics Letters. Vol. 64(6), 7 February 1994; pp. 757-759; NREL Report No. TP-451-5853. http://dx.doi.org/10.1063/1.111057

352.  Nelson, A. J.; Schwerdtfeger, C. R.; Wei, S.-H. (1993). Theoretical and Experimental Studies of the ZnSe/CuInSe2 Heterojunction Band Offset. Applied Physics Letters. Vol. 62(20), 930517; American Institute of Physics pp. 2557-2559; NREL Report No. TP-412-5328. http://dx.doi.org/10.1063/1.109295

353.  Osorio, R.; Lu, Z.-W.; Wei, S.-H.; Zunger, A. (1993). First-Principles Phase Diagrams of Pseudoternary Chalioprite/Zinc-Blende Alloys. Physical Review B, Rapid Communications. Vol. 47(15) American Physical Society pp. 9985-9988; NREL Report No. TP-451-5194. http://dx.doi.org/10.1103/PhysRevB.47.9985

354.  Wei, S.-H.; Laks, D. B.; Zunger, A. (1993). Dependence of the Optical Properties of Semiconductor Alloys on the Degree of Long Range Order. Applied Physics Letters. Vol. 62(16), 19 April 1993; pp. 1937-1939; NREL Report No. TP-451-5088. http://dx.doi.org/10.1063/1.109496

355.  Wei, S. H.; Zhang, S. B.; Zunger, A. (1993). Off-Center Atomic Displacements in Zinc-Blende Semiconductors. Physical Review Letters. Vol. 70(11), 15 March 1993; pp. 1639-1642; NREL Report No. TP-451-5195. http://dx.doi.org/10.1103/PhysRevLett.70.1639

356.  Eyal, A.; Beserman, R.; Wei, S. H.; Zunger, A.; Maayan, E.; Kreinin, O.; Salzman, J.; Westphalen, R.; Heime, K. (1993). Influence of Ga Concentration on the Ordering Process of GaxIn1-xP Grown on GaAs. Japanese Journal of Applied Physics: Proceedings of the 9th International Ternary and Multinary Compounds (ICTMC-9), 8-12 August 1993, Yokohama, Japan. Vol. 32(Suppl. 32-3), 1993; pp.716-719; NREL Report No. JA-590-32661.

357.  Wei, S. H.; Zunger, A. (1993). Band Offsets at the CdS/CuInSe2 Heterojunction. Applied Physics Letters. Vol. 63(18), 1 November 1993; pp. 2549-2551; NREL Report No. TP-451-5624. http://dx.doi.org/10.1063/1.110429

358.  Lu, Z. W.; Wei, S.-H.; Zunger, A. (1993). Relativity-Induced Ordering and Phase Separation in Intermetallic Compounds. Europhysics Letters. Vol. 21(2) pp. 221-226; NREL Report No. TP-451-5058. http://dx.doi.org/10.1209/0295-5075/21/2/017

359.  Wei, S. H. (1993). Electronic Structure of II-VI Semiconductors and Their Alloys. Jain, M., ed. II-VI Semiconductor Compounds. World Scientific pp. 71-101; NREL Report No. TP-451-4689.

360.  Wei, S.-H.; Zunger, A. (1993). Electronic Origins of the Magnetic Phase Transitions in Zinc-Blende Mn Chalcogenides. Physical Review B. Vol. 48(9), 1 September 1993; pp. 6111-6115; NREL Report No. TP-451-5325. http://dx.doi.org/10.1103/PhysRevB.48.6111

361.  Lu, Z. W.; Wei, S.-H.; Zunger, A. (1992). Electronic Structure of Ordered and Disordered Cu3Au and Cu3Pd. Physical Review B. Vol. 45(18) The American Physical Society pp. 11314-11330. http://dx.doi.org/10.1103/PhysRevB.45.10314

362.  Lu, Z. W.; Wei, S. H.; Zunger, A. (1992). Theory of Bonding Charge Density in Beta NiAl. Acta Metallurgica et Materialia. Vol. 40(9), 1992; pp. 2155-2165; NREL Report No. TP-212-4540. http://dx.doi.org/10.1016/0956-7151(92)90133-Y

363.  Lu, Z. W.; Wei, S.-H.; Zunger, A. (1992). Comment on "Origins of Compositional Order in NiPt Alloys". Physical Review Letters. Vol. 68(12) The American Physical Society pp. 1961-1962. http://dx.doi.org/10.1103/PhysRevLett.68.1961

364.  Laks, D. B.; Wei, S.-H.; Zunger, A. (1992). Evolution of Alloy Properties with Long-Range Order. Physical Review Letters. Vol. 69(26) American Physical Society pp. 3766-3769; NREL Report No. TP-451-5091. http://dx.doi.org/10.1103/PhysRevLett.69.3766

365.  Wei, S. H.; Ferreira, L. G.; Zunger, A. (1992). First-Principles Calculation of Order-Disorder Transition in Chalcopyrite Semiconductors. Physical Review. B, Condensed Matter. Vol. 45(5), 1 February 1992-I; pp. 2533-2536; NREL Report No. TP-212-4545. http://dx.doi.org/10.1103/PhysRevB.45.2533

366.  Lu, Z. W.; Wei, S.-H.; Zunger, A. (1991). Electronic Structure of Random Ag0.5Pd0.5 and Ag0.5Au0.5 Alloys. Physical Review B. Vol. 44(19) The American Physical Society pp. 10470-10484. http://dx.doi.org/10.1103/PhysRevB.44.10470

367.  Lu, Z. W.; Wei, S.-H.; Zunger, A. (1991). Large Lattice-Relaxation-Induced Electronic Level Shifts in Random Cu1-xPdx Alloys. Physical Review B. Vol. 44(7), 15 August 1991; The American Physical Society pp. 3387-3390. http://dx.doi.org/10.1103/PhysRevB.44.3387

368.  Wei, S.-H.; Zunger, A. (1991). Proposal for III-V Ordered Alloys with Infrared Bank Gaps. Applied Physics Letters. Vol. 58(23) American Institute of Physics pp. 2684-2686. http://dx.doi.org/10.1063/1.104807

369.  Ferreira, L. G.; Wei, S. H.; Zunger, A. (1991). Stability, Electronic Structure, and Phase Diagrams of Novel Inter-Semiconductor Compounds. International Journal of Supercomputer Applications. Vol. 5(1), Spring 1991; pp. 34-56; NREL Report No. JA-590-32653. http://dx.doi.org/10.1177/109434209100500103

370.  Wei, S.-H.; Zunger, A. (1991). Disorder Effects on the Density of States of the II-VI Semiconductor Alloys Hg0.5Cd0.5Te,Cd0.5Zn0.5Te, and Hg0.5Zn0.5Te. Physical Review. B, Condensed Matter. Vol. 43(2), 15 January 1991; pp. 1662-1677. http://dx.doi.org/10.1103/PhysRevB.43.1662

371.  Martins, J. L.; Troullier, N.; Wei, S. H. (1991). Pseudopotential Plane-Wave Calculations for ZnS. Physical Review. B, Condensed Matter. Vol. 43(3), 15 January 1991-II; pp. 2213-2217; NREL Report No. TP-212-3815. http://dx.doi.org/10.1103/PhysRevB.43.2213

372.  Lu, Z. W.; Wei, S.-H.; Zunger, A. (1991). Long-Range Order in Binary Late-Transition-Metal Alloys. Physical Review Letters. Vol. 66, 1 April 1991; pp. 1753-1756. http://dx.doi.org/10.1103/PhysRevLett.66.1753

373.  Lu, Z. W.; Wei, S. H.; Zunger, A.; Ferreira, L. G. (1991). Ground State Structures of Intermetallic Compounds: A First-Principles Ising Model. Solid State Communications. Vol. 78(7), 910000; Pergamon Press, Great Britain pp. 583-588. http://dx.doi.org/10.1016/0038-1098(91)90382-6

374.  Wei, S.-H.; Zunger, A. (1990). Band-Gap Narrowing in Ordered and Disordered Semiconductor Alloys. Applied Physics Letters. Vol. 56(7), 12 February 1990; pp. 662-664. http://dx.doi.org/10.1063/1.103307

375.  Bernard, J. E.; Dandrea, R. G.; Ferreira, L. G.; Froyen, S.; Wei, S.-H.; Zunger, A. (1990). Ordering in Semiconductor Alloys. Applied Physics Letters. Vol. 56(8), 19 February 1990; pp. 731-733. http://dx.doi.org/10.1063/1.102695

376.  Wei, S.-H.; Ferreira, L. G.; Bernard, J. E.; Zunger, A. (1990). Electronic Properties of Random Alloys: Special Quasirandom Structures. Physical Review. B. Condensed Matter. Vol. 42(15), 15 November 1990; pp. 9622-9649. http://dx.doi.org/10.1103/PhysRevB.42.9622

377.  Magri, R.; Wei, S.-H.; Zunger, A. (1990). Ground-State Structures and the Random-State Energy of the Madelung Lattice. Physical Review. B, Condensed Matter. Vol. 42(17), 15 December 1990; pp. 11388-11391. http://dx.doi.org/10.1103/PhysRevB.42.11388

378.  Wei, S.-H.; Ferreira, L. G.; Zunger, A. (1990). First-Principles Calculation of Temperature-Composition Phase Diagrams of Semiconductor Alloys. Physical Review. B, Condensed Matter. Vol. 41(12), 15 April 1990; pp. 8240-8269. http://dx.doi.org/10.1103/PhysRevB.41.8240

379.  Wei, S.-H.; Zunger, A. (1990). Stability of Atomic and Diatomic Hydrogen in FCC Palladium. Solid State Communications. Vol. 73(5), February 1990; pp. 327-330. http://dx.doi.org/10.1016/0038-1098(90)90431-A

380.  Dandrea, R. G.; Bernard, J. E.; Wei, S.-H.; Zunger, A. (1990). Stability of Coherently Strained Semiconductor Superlattices. Physical Review Letters. Vol. 64(1), 1 January 1990; pp. 36-39. http://dx.doi.org/10.1103/PhysRevLett.64.36

381.  Zunger, A.; Wei, S-H.; Ferreira, L. G.; Bernard, J. E. (1990). Special Quasirandom Structures. Physical Review Letters. Vol. 65(3), 16 July 1990; pp. 353-356. http://dx.doi.org/10.1103/PhysRevLett.65.353

382.  Lu, Z. W.; Wei, S.-W.; Zunger, A. (1990). Absence of Volume Metastability in bcc copper. Physical Review. B, Condensed Matter. Vol. 41(5), 15 February 1990; pp. 2699-2703. http://dx.doi.org/10.1103/PhysRevB.41.2699

383.  Wei, S-H.; Zunger, A. (1990). Instability of Diatomic Deuterium in fcc Palladium. Journal of Fusion Energy. Vol. 9(4), 1990; pp. 367-369. http://dx.doi.org/10.1007/BF01588264

384.  Wei, S-H.; Zunger, A. (1989). Band Gaps and Spin-Orbit Splitting of Ordered and Disordered AlxGa1-xAs and GaAsxSb1-x Alloys. Physical Review. B, Condensed Matter. Vol. 39(5), 15 February 1989; pp. 3279-3304. http://dx.doi.org/10.1103/PhysRevB.39.3279

385.  Christensen, N. E.; Wei, S.-H.; Zunger, A. (1989). First-Principles Calculation of the Formation Energies of Ordered and Disordered Phases of AlAs-GaAs. Physical Review. B, Condensed Matter. Vol. 40(3), 15 July, 1989; pp. 1642-1646. http://dx.doi.org/10.1103/PhysRevB.40.1642

386.  Wei, S.-H.; Zunger, A. (1989). Negative Spin-Orbit Bowing in Semiconductor Alloys. Physical Review. B, Condensed Matter. Vol. 39(9), 15 March 1989; pp. 6279-6282. http://dx.doi.org/10.1103/PhysRevB.39.6279

387.  Zunger, A.; Ferreira, L. G.; Wei, S.-H. (1989). First-Principles Theory of Alloy Phase Diagrams. Tersoff, J; Vanderbilt, D.; and Vitek, V., eds. Atomic Scale Calculations in Materials Science. Materials Research Society Symposium Proceedings, Volume 141. pp. 177-187.

388.  Ferreira, L. G.; Wei, S.-H.; Zunger, A. (1989). First-Principles Calculation of Alloy Phase Diagrams: The Renormalized-Interaction Approach. Physical Review. B, Condensed Matter. Vol. 40(5), 15 August 1989; pp. 3197-3231. http://dx.doi.org/10.1103/PhysRevB.40.3197

389.  Wei, S-H.; Zunger, A. (1988). Thermodynamic Stability of (AlAs)n(GaAs)n Superlattices and the Random Al0.5Ga0.5As Alloy. Physical Review Letters. Vol. 61(13), 26 September 1988; pp. 1505-1508. http://dx.doi.org/10.1103/PhysRevLett.61.1505

390.  Wei, S-H.; Zunger, A. (1988). (111) Oriented (GaAs)n(AlAs)n Superlattices are Direct Band-Gap Materials for All n's. Applied Physics Letters. Vol. 53(21), 21 November 1988; pp. 2077-2079. http://dx.doi.org/10.1063/1.100415

391.  Wei, S-H.; Zunger, A. (1988). Electronic Structure of Ultrathin (GaAs)n(AlAs)n(001) Superlattices and the Ga0.5Al0.5As Alloy. Journal of Applied Physics. Vol. 63(12), 15 June 1988; pp. 5794-5804. http://dx.doi.org/10.1063/1.340318

392.  Wei, S. H.; Zunger, A. (1988). Electronic Structure and Stability of II-VI Semiconductors and Their Alloys: The Role of Metal d Bands. Journal of Vacuum Science and Technology. A, Vacuum, Surfaces and Films. Vol. 6(4), July/August 1988; pp. 2597-2611; NREL Report No. 21149. http://dx.doi.org/10.1116/1.575515

393.  Wei, S.-H.; Zunger, A. (1988). Role of Metal d States in II-VI Semiconductors. Physical Review. B, Condensed Matter. Vol. 37(15), 15 May 1988; pp. 8958-8981. http://dx.doi.org/10.1103/PhysRevB.37.8958

394.  Bernard, J. E.; Ferreira, L. G.; Wei, S.-H.; Zunger, A. (1988). Ordering of Isovalent Intersemiconductor Alloys. Physical Review. B, Condensed Matter. Vol. 38(9), 15 September 1988; pp. 6338-6341. http://dx.doi.org/10.1103/PhysRevB.38.6338

395.  Froyen, S.; Wei, S-H.; Zunger, A. (1988). Epitaxy-Induced Structural Phase Transformation. Physical Review. B., Condensed Matter. Vol. 38(14), 15 November 1988; pp. 10124-10127. http://dx.doi.org/10.1103/PhysRevB.38.10124

396.  Wei, S-H.; Zunger, A. (1988). Electronic Structure of II-VI Compounds and Their Alloys - Role of Cation d Bands. Journal of Crystal Growth. Vol. 86(1-4), January 1988; pp. 1-7.

397.  Bernard, J. E.; Wei, S.-H.; Wood, D. M.; Zunger, A. (1988). Ordering-Induced Changes in the Optical Spectra of Semiconductor Alloys. Applied Physics Letters. Vol. 52(4), 25 January 1988; pp. 311-313. http://dx.doi.org/10.1063/1.99503

398.  Wood, D. M.; Wei, S.-H.; Zunger, A. (1988). Stability and Electronic Structure of Ultrathin (001) (GaAs)m(AlAs)m Superlattices. Physical Review. B, Condensed Matter. Vol. 37(3), 15 January, 1988; pp. 1342-1363. http://dx.doi.org/10.1103/PhysRevB.37.1342

399.  Zunger, A.; Wei, S.-H.; Mbaye, A. A.; Ferreira, L. G. (1988). Novel Viewpoint on the Cu-Au Phase Diagram: the Interplay Between Fixed Ising Energies and Elastic Effects. Acta Metallurgica. Vol. 36(8), 1988; pp. 2239-2248. http://dx.doi.org/10.1016/0001-6160(88)90324-0

400.  Wei, S-H.; Zunger, A. (1987). Total-Energy and Band-Structure Calculations for the Semimagnetic Cd1-xMnxTe Semiconductor Alloy and Its Binary Constituents. Physical Review. B, Condensed Matter. Vol. 35(5), 15 February 1987-I; pp. 2340-2365. http://dx.doi.org/10.1103/PhysRevB.35.2340

401.  Kilday, D. G.; Margaritondo, G.; Ciszek, T. F.; Deb, S. K.; Wei, S.-H.; Zunger, A. (1987). Common-Anion Rule and Its Limits: Photoemission Studies of CuInxGa1-xSe2-Ge and CuxAg1-xInSe2-Ge Interfaces. Physical Review. B, Condensed Matter. Vol. 36(17), 15 December 1987; pp. 9388-9391. http://dx.doi.org/10.1103/PhysRevB.36.9388

402.  Wei, S-H.; Zunger, A. (1987). First Principles Calculation of Semiconductor Heterojunction Valence Band Offsets for the Common-Anion Pairs HgTe-CdTe, HgTe-ZnTe, and GaAs-AlAs. (Abstract No. JH6). Bulletin of the American Physical Society. Vol. 32(3), March 1987; p. 680.

403.  Wei, S. H.; Zunger, A. (1987). Band Structure and Electronic Excitations in Cd1-xMnxTe. Aggarwal, R. L.; Furdyna, J. K.; von Molnar, S., eds. Diluted Magnetic (Semimagnetic) Semiconductors: Proceedings of Materials Research Society Symposium, 1-3 December 1986, Boston, Massachusetts. Materials Research Society Symposium Proceedings, Volume 89. Pittsburgh, PA: Materials Research Society pp. 197-202.

404.  Zunger, A.; Froyen, S.; Wood, D. M.; Bernard, J. E.; Mbaye, A. A.; Wei, S-H. (1987). Work in the Solid State Theory Group at the Solar Energy Research Institute. (Abstract). Solar Cells. Vol. 21(Complete), June-August 1987; pp. 458-459.

405.  Wood, D. M.; Wei, S-H.; Zunger, A. (1987). Thermodynamic Instability of (001) Alternate Monolayer GaAs-AlAs and CdTe-HgTe Superlattices. (Abstract No. EH6). Bulletin of the American Physical Society. Vol. 32(3), March 1987; p. 513.

406.  Wei, S-H.; Zunger, A. (1987). Role of d Orbitals in Valence-Band Offsets of Common-Anion Semiconductors. Physical Review Letters. Vol. 59(1), 6 July 1987; pp. 144-147. http://dx.doi.org/10.1103/PhysRevLett.59.144

407.  Wei, S-H.; Zunger, A. (1987). Electronic Structure and Phase Stability of II-VI Tellurides and Their Ordered Alloys. (Abstract No. EH7). Bulletin of the American Physical Society. Vol. 32(3), March 1987; p. 513.

408.  Wei, S-H.; Zunger, A. (1987). Electronic Structure of MI3Sb-type Filled Tetrahedral Semiconductors. Physical Review. B, Condensed Matter. Vol. 35(8), 15 March 1987; pp. 3952-3961. http://dx.doi.org/10.1103/PhysRevB.35.3952

409.  Wei, S-H.; Zunger, A. (1987). Calculation of the Valence Band Offsets of Common-Anion Semiconductor Heterojunctions from Core Levels: The Role of Cation d Orbitals. Journal of Vacuum Science and Technology. B, Microelectronics, Processing and Phenomena. Vol. 5(4), July/August 1987; pp. 1239-1245. http://dx.doi.org/10.1116/1.583720

410.  Mbaye, A. A.; Wei, S-H.; Ferreira, L. G. (1987). First Principles Calculation of the Phase Diagrams of Cu-Au, Ch-Ag, and Ag-Au Alloys. (Abstract No. GJ7). Bulletin of the American Physical Society. Vol. 32(3), March 1987; p. 593.

411.  Wei, S-H.; Mbaye, A. A.; Ferreira, L. G.; Zunger, A. (1987). First-Principles Calculations of the Phase Diagrams of Noble Metals: Cu-Au, Cu-Ag, and Ag-Au. Physical Review. B, Condensed Matter. Vol. 36(8), 15 September 1987; pp. 4163-4185. http://dx.doi.org/10.1103/PhysRevB.36.4163

412.  Wei, S-H. (1987). Comment on 'Coulomb Energy in Pseudobinary Alloys'. Physical Review Letters. Vol. 59(22), 30 November 1987; p. 2613. http://dx.doi.org/10.1103/PhysRevLett.59.2613

413.  Wei, S-H.; Zunger, A. (1987). Phase Stability and Band Structure of the Semimagnetic Cd1-x MnxTe Semiconductor Alloy. Deb, S. K.; Zunger, A., eds. Ternary and Multinary Compounds; Proceedings of the 7th International Conference; Snowmass, Colorado, September 10-12, 1986. Pittsburgh, PA: Materials Research Society 485-490.

414.  Wood, D. M.; Wei, S-H.; Zunger, A. (1987). Electronic Structure and Stability of AIBIICV Filled Tetrahedral Compounds. Deb, S. K.; Zunger, A., eds. Ternary and Multinary Compounds; Proceedings of the 7th International Conference; Snowmass, Colorado, September 10-12, 1986. Pittsburgh, PA: Materials Research Society pp. 523-532.

415.  Wood, D. M.; Wei, S-H.; Zunger, A. (1987). Thermodynamic Instability of Ultrathin Semiconductor Superlattices: The (001) (GaAs)1(AlAs)1 Structure. Physical Review Letters. Vol. 58(11), 16 March 1987; pp. 1123-1126. http://dx.doi.org/10.1103/PhysRevLett.58.1123

416.  Wei, S-H.; Zunger, A. (1986). Electronic Structure and Phase Stability of LiZnAs: A Half Ionic and Half Covalent Tetrahedral Semiconductor. Physical Review Letters. Vol. 56(5), 3 February 1986; pp. 528-531. http://dx.doi.org/10.1103/PhysRevLett.56.528

417.  Wei, S-H.; Zunger, A. (1986). Alloy-Stabilized Semiconducting and Magnetic Zinc-Blende Phase of MnTe. Physical Review Letters. Vol. 56(22), 2 June 1986; pp. 2391-2394. http://dx.doi.org/10.1103/PhysRevLett.56.2391