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Records 1 to 86 of 86

1.  Zakutayev, A.; Stevanovic, V.; Lany, S. (2015). Non-Equilibrium Alloying Controls Optoelectronic Properties in Cu2O Thin Films for Photovoltaic Absorber Applications. Article No. 123903. Applied Physics Letters. Vol. 106(12), 23 March 2015; 4 pp.; NREL Report No. JA-5K00-63776. http://dx.doi.org/10.1063/1.4914974

2.  Subramaniyan, A.; Perkins, J. D.; O'Hayre, R. P.; Ginley, D. S.; Lany, S.; Zakutayev, A. (2015). Non-Equilibrium Synthesis, Structure, and Opto-Electronic Properties of Cu2-2xZnxO Alloys. Journal of Materials Science. Vol. 50(3), February 2015; pp. 1350-1357; NREL Report No. JA-5K00-63171. http://dx.doi.org/10.1007/s10853-014-8695-0

3.  Welch, A. W.; Zawadzki, P. P.; Lany, S.; Wolden, C. A.; Zakutayev, A. (2015). Self-Regulated Growth and Tunable Properties of CuSbS2 Solar Absorbers. Solar Energy Materials and Solar Cells. Vol. 132, January 2015; pp. 499-506; NREL Report No. JA-5K00-62135. http://dx.doi.org/10.1016/j.solmat.2014.09.041

4.  Zawadzki, P.; Zakutayev, A.; Lany, S. (2015). Entropy-Driven Clustering in Tetrahedrally Bonded Multinary Materials. Article No. 034007. Physical Review Applied. Vol. 3(3), March 2015; 7 pp.; NREL Report No. JA-5K00-62739. http://dx.doi.org/10.1103/PhysRevApplied.3.034007

5.  Caskey, C. M.; Seabold, J. A.; Stevanovic, V.; Ma, M.; Smith, W. A.; Ginley, D. S.; Neale, N. R.; Richards, R. M.; Lany, S.; Zakutayev, A. (2015). Semiconducting Properties of Spinel Tin Nitride and Other IV3N4 Polymorphs. Journal of Materials Chemistry C. Vol. 3(6), 14 February 2015; pp. 1389-1396; NREL Report No. JA-5K00-63289. http://dx.doi.org/10.1039/C4TC02528H

6.  Perkins, J. D.; Ke, Y.; Lany, S.; Berry, J. J.; Zakutayev, A.; Gorman, B.; Ohno, T.; Parilla, P. A.; O'Hayre, R.; Ginley, D. S. (2014). Improving Electron Transport in Ga-Doped Zn0.7Mg0.3O, A Wide-Gap Band-Edge-Energy-Tunable Transparent Conducting Oxide. Proceedings of the 2014 IEEE 40th Photovoltaic Specialist Conference (PVSC), 8-13 June 2014, Denver, Colorado. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE) pp. 3435-3437; NREL Report No. CP-5K00-61339. http://dx.doi.org/10.1109/PVSC.2014.6925671

7.  Stevanovic, V.; Lany, S.; Ginley, D. S.; Tumas, W.; Zunger, A. (2014). Assessing Capability of Semiconductors to Split Water Using Ionization Potentials and Electron Affinities Only. Physical Chemistry Chemical Physics. Vol. 16(8), 28 February 2014; pp. 3706-3714; NREL Report No. JA-5900-60753. http://dx.doi.org/10.1039/C3CP54589J

8.  Subramaniyan, A.; Perkins, J. D.; O'Hayre, R. P.; Lany, S.; Stevanovic, V.; Ginley, D. S.; Zakutayev, A. (2014). Non-Equilibrium Deposition of Phase Pure Cu2O Thin Films at Reduced Growth Temperature. Article No. 022105. APL Materials. Vol. 2(2), February 2014; 6 pp.; NREL Report No. JA-5900-61366. http://dx.doi.org/10.1063/1.4865457

9.  Nagaraja, A. R.; Stone, K. H.; Toney, M. F.; Peng, H.; Lany, S.; Mason, T. O. (2014). Experimental Characterization of a Theoretically Designed Candidate p-Type Transparent Conducting Oxide: Li-Doped Cr2MnO4. Chemistry of Materials. Vol. 26(15), 12 August 2014; pp. 4598-4604; NREL Report No. JA-5K00-62761. http://dx.doi.org/10.1021/cm501974t

10.  Zawadzki, P. P.; Perkins, J.; Lany, S. (2014). Modeling Amorphous Thin Films: Kinetically Limited Minimization. Article No. 094203. Physical Review. B, Condensed Matter and Materials Physics. Vol. 90(9), 1 September 2014; 5 pp.; NREL Report No. JA-5K00-62106. http://dx.doi.org/10.1103/PhysRevB.90.094203

11.  Vidal, J.; Lany, S.; Francis, K.; Kokenyesi, R.; Tate, J. (2014). Structural and Electronic Modification of Photovoltaic SnS by Alloying. Article No. 113507. Journal of Applied Physics. Vol. 115(11), 21 March 2014; 6 pp.; NREL Report No. JA-5900-60746. http://dx.doi.org/10.1063/1.4868974

12.  Lany, S. (2014). Polymorphism, Band-Structure, Band-Lineup, and Alloy Energetics of the Group II Oxides and Sulfides MgO, ZnO, CdO, MgS, ZnS, CdS. Paper No. 89870K. Teherani, F. H., Look, D. C., and Rogers, D. J., eds. Oxide-Based Materials and Devices V: Proceedings of SPIE Conference, 3-5 February 2014, San Francisco, California. Proceedings of SPIE - The International Society for Optical Engineering, Volume 8987. Bellingham, WA: International Society for Optical Engineering (SPIE) 8 pp.; NREL Report No. CP-5K00-61169. http://dx.doi.org/10.1117/12.2043587

13.  Peng, H.; Perkins, J. D.; Lany, S. (2014). Multivalency of Group 15 Dopants in SnO2. Chemistry of Materials. Vol. 26(16), 26 August 2014; pp. 4876-4881; NREL Report No. JA-5K00-62365. http://dx.doi.org/10.1021/cm502411g

14.  Ke, Y.; Lany, S.; Berry, J. J.; Perkins, J. D.; Parilla, P. A.; Zakutayev, A.; Ohno, T.; O'Hayre, R.; Ginley, D. S. (2014). Enhanced Electron Mobility Due to Dopant-Defect Pairing in Conductive ZnMgO. Advanced Functional Materials. Vol. 24(19), 21 May 2014; pp. 2875-2882; NREL Report No. JA-5F00-62248. http://dx.doi.org/10.1002/adfm.201303204

15.  Zakutayev, A.; Caskey, C. M.; Fioretti, A. N.; Ginley, D. S.; Vidal, J.; Stevanoic, V.; Tea, E.; Lany, S. (2014). Defect Tolerant Semiconductors for Solar Energy Conversion. Journal of Physical Chemistry Letters. Vol. 5(7), 3 April 2014; pp. 1117-1125; NREL Report No. JA-5900-61368. http://dx.doi.org/10.1021/jz5001787

16.  Baranowski, L. L.; Zawadzki, P.; Christensen, S.; Nordlund, D.; Lany, S.; Tamboli, A. C.; Gedvilas, L.; Ginley, D. S.; Tumas, W.; Toberer, E. S.; Zakutayev, A. (2014). Control of Doping in Cu2SnS3 Through Defects and Alloying. Chemistry of Materials. Vol. 26(17), 9 September 2014; pp. 4951-4959; NREL Report No. JA-5K00-62134. http://dx.doi.org/10.1021/cm501339v

17.  Zakutayev, A.; Allen, A. J.; Zhang, X.; Vidal, J.; Cui, Z.; Lany, S.; Yang, M.; DiSalvo, F. J.; Ginley, D. S. (2014). Experimental Synthesis and Properties of Metastable CuNbN2 and Theoretical Extension to Other Ternary Copper Nitrides. Chemistry of Materials. Vol. 26(17), 9 September 2014; pp. 4970-4977; NREL Report No. JA-5K00-62597. http://dx.doi.org/10.1021/cm5018135

18.  Stevanovic, V.; Zakutayev, A.; Lany, S. (2014). Composition Dependence of the Band Gap and Doping in Cu2O-Based Alloys as Predicted by an Extension of the Dilute-Defect Model. Article No. 044005. Physical Review Applied. Vol. 2(4), October 2014; 11 pp.; NREL Report No. JA-5K00-62830. http://dx.doi.org/10.1103/PhysRevApplied.2.044005

19.  Ndione, P. F.; Shi, Y.; Stevanovic, V.; Lany, S.; Zakutayev, A.; Parilla, P. A.; Perkins, J. D.; Berry, J. J.; Ginley, D. S.; Toney, M. F. (2014). Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder. Advanced Functional Materials. Vol. 24(5), 5 February 2014; pp. 610-618; NREL Report No. JA-5900-62045. http://dx.doi.org/10.1002/adfm.201302535

20.  Peng, H.; Lany, S. (2013). Polymorphic Energy Ordering of MgO, ZnO, GaN, and MnO within the Random Phase Approximation. Article No. 174113. Physical Review. B, Condensed Matter and Materials Physics. Vol. 87(17), 1 May 2013; 5 pp.; NREL Report No. JA-5900-58592. http://dx.doi.org/10.1103/PhysRevB.87.174113

21.  Zakutayev, A.; Zhang, X.; Nagaraja, A.; Yu, L.; Lany, S.; Mason, T. O.; Ginley, D. S.; Zunger, A. (2013). Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach. Journal of the American Chemical Society. Vol. 135(27), 10 July 2013; pp. 10048-10054; NREL Report No. JA-5200-58708. http://dx.doi.org/10.1021/ja311599g

22.  Zakutayev, A.; Perry, N. H.; Mason, T. O.; Ginley, D. S.; Lany, S. (2013). Non-Equilibrium Origin of High Electrical Conductivity in Gallium Zinc Oxide Thin Films. Article No. 232106. Applied Physics Letters. Vol. 103(23), 2 December 2013; 4 pp.; NREL Report No. JA-5900-60923. http://dx.doi.org/10.1063/1.4841355

23.  Peng, H.; Scanlon, D. O.; Stevanovic, V.; Vidal, J.; Watson, G. W.; Lany, S. (2013). Convergence of Density and Hybrid Functional Defect Calculations for Compound Semiconductors. Article No. 115201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 88(11), 15 September 2013; 7 pp.; NREL Report No. JA-5900-60129. http://dx.doi.org/10.1103/PhysRevB.88.115201

24.  Peng, H.; Zakutayev, A.; Lany, S.; Paudel, T. R.; d'Avezac, M.; Ndione, P. F.; Perkins, J. D.; Ginley, D. S.; Nagaraja, A. R.; Perry, N. H.; Mason, T. O.; Zunger, A. (2013). Li-Doped Cr2MnO4: A New p-Type Transparent Conducting Oxide by Computational Materials Design. Advanced Functional Materials. Vol. 23(42), 13 November 2013; pp. 5267-5276; NREL Report No. JA-5900-57623. http://dx.doi.org/10.1002/adfm.201300807

25.  Lany, S.; Peng, H.; Ndione, P.; Zakutayev, A.; Ginley, D. S. (2013). Novel Solar Energy Conversion Materials by Design of Mn(II) Oxides. Abstract No. ENFL-339. American Chemical Society. Abstracts of Papers of the 245th ACS National Meeting, 7-11 April 2013, New Orleans, Louisiana. Washington, DC: American Chemical Society (ACS) 1 pg.; NREL Report No. AB-5900-58856.

26.  Zakutayev, A.; Zhang, X.; Nagaraja, A.; Yu, L.; Lany, S.; Mason, T. O.; Ginley, D. S.; Zunger, A. (2013). Theoretical Prediction and Experimental Realization of Missing Materials. Abstract No. INOR-716. American Chemical Society. Abstracts of Papers of the 245th ACS National Meeting, 7-11 April 2013, New Orleans, Louisiana. Washington, DC: American Chemical Society (ACS) 1 pg.; NREL Report No. AB-5200-58866.

27.  Zawadzki, P.; Baranowski, L. L.; Peng, H.; Toberer, E. S.; Ginley, D. S.; Tumas, W.; Zakutayev, A.; Lany, S. (2013). Evaluation of Photovoltaic Materials within the Cu-Sn-S Family. Article No. 253902. Applied Physics Letters. Vol. 103(25), 16 December 2013; 5 pp.; NREL Report No. JA-5900-60907. http://dx.doi.org/10.1063/1.4851896

28.  Lany, S.; Peng, H.; Ndione, P.; Zakutayev, A.; Ginley, D. S. (2013). Novel Solar Energy Conversion Materials by Design of Mn(II) Oxides. Preprints of Papers -- American Chemical Society, Division of Energy and Fuels. Vol. 58(1), April 2013; Washington, DC: American Chemical Society (ACS) pp. 422-423; NREL Report No. CP-5900-60849.

29.  Lany, S. (2013). Band-Structure Calculations for the 3d Transition Metal Oxides in GW. Article No. 085112. Physical Review. B, Condensed Matter and Materials Physics. Vol. 87(8), 15 February 2013; 9 pp.; NREL Report No. JA-5900-56733. http://dx.doi.org/10.1103/PhysRevB.87.085112

30.  Stevanovic, V.; Lany, S.; Zhang, X.; Zunger, A. (2012). Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-Phase Reference Energies. Article No. 115104. Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(11), 15 March 2012; 12 pp.; NREL Report No. JA-5900-54227. http://dx.doi.org/10.1103/PhysRevB.85.115104

31.  Peng, H.; Lany, S. (2012). Semiconducting Transition-Metal Oxides Based on D5 Cations: Theory for MnO and Fe2O3. Article No. 201202. Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(20), 15 May 2012; 5 pp.; NREL Report No. JA-5900-53945. http://dx.doi.org/10.1103/PhysRevB.85.201202

32.  Zakutayev, A.; Paudel, T. R.; Ndione, P. F.; Perkins, J. D.; Lany, S.; Zunger, A.; Ginley, D. S. (2012). Cation Off-Stoichiometry Leads to High p-Type Conductivity and Enhanced Transparency in Co2ZnO4 and Co2NiO4 Thin Films. Article No. 085204. Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(8), 15 February 2012; 8 pp.; NREL Report No. JA-5200-55002. http://dx.doi.org/10.1103/PhysRevB.85.085204

33.  McKenna, K. P.; Wolf, M. J.; Shluger, A. L.; Lany, S.; Zunger, A. (2012). Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2. Article No. 116403. Physical Review Letters. Vol. 108(11), 16 March 2012; 5 pp.; NREL Report No. JA-5900-55000. http://dx.doi.org/10.1103/PhysRevLett.108.116403

34.  Nagaraja, A. R.; Perry, N. H.; Mason, T. O.; Tang, Y.; Grayson, M.; Paudel, T. R.; Lany, S.; Zunger, A. (2012). Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh 2ZnO4. Journal of the American Ceramic Society. Vol. 95(1), January 2012; pp. 269-274; NREL Report No. JA-5900-54346. http://dx.doi.org/10.1111/j.1551-2916.2011.04771.x

35.  Lim, L. Y.; Lany, S.; Chang, Y. J.; Rotenberg, E.; Zunger, A.; Toney, M. F. (2012). Angle-Resolved Photoemission and Quasiparticle Calculation of ZnO: The Need for d Band Shift in Oxide Semiconductors. Article No. 235113. Physical Review. B, Condensed Matter and Materials Physics. Vol. 86(23), 15 December 2012; 6 pp.; NREL Report No. JA-5900-56607. http://dx.doi.org/10.1103/PhysRevB.86.235113

36.  Lany, S.; Zakutayev, A.; Mason, T. O.; Wagner, J. F.; Poeppelmeier, K. R.; Perkins, J. D.; Berry, J. J.; Ginley, D. S.; Zunger, A. (2012). Surface Origin of High Conductivities in Undoped In2O3 Thin Films. Article No. 016802. Physical Review Letters. Vol. 108(1), 6 January 2012; 5 pp.; NREL Report No. JA-5900-53468. http://dx.doi.org/10.1103/PhysRevLett.108.016802

37.  Vidal, J.; Lany, S.; d'Avezac, M.; Zunger, A.; Zakutayev, A.; Francis, J.; Tate, J. (2012). Band-Structure, Optical Properties, and Defect Physics of the Photovoltaic Semiconductor SnS. Article No. 032104. Applied Physics Letters. Vol. 100(3), 16 January 2012; 4 pp.; NREL Report No. JA-5900-53664. http://dx.doi.org/10.1063/1.3675880

38.  Zhang, X.; Stevanovic, V.; d'Avezac, M.; Lany, S.; Zunger, A. (2012). Prediction of A2BX4 Metal-Chalcogenide Compounds via First-Principles Thermodynamics. Article No. 014109. Physical Review. B, Condensed Matter and Materials Physics. Vol. 86(1), 1 July 2012; 14 pp.; NREL Report No. JA-5900-55301. http://dx.doi.org/10.1103/PhysRevB.86.014109

39.  Lany, S. (2011). Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations. Physica Status Solidi B: Basic Solid State Physics. Vol. 248(5), May 2011; pp. 1052-1060; NREL Report No. JA-5900-49226. http://dx.doi.org/10.1002/pssb.201046274

40.  Paudel, T. R.; Lany, S.; d'Avezac, M.; Zunger, A.; Perry, N. H.; Nagaraja, A. R.; Mason, T. O.; Bettinger, J. S.; Shi, Y. Z.; Toney, M. F. (2011). Asymmetric Cation Nonstoichiometry in Spinels: Site Occupancy in Co2ZnO4 and Rh2ZnO4. Article No. 064109. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(6), 1 August 2011; 11 pp.; NREL Report No. JA-5900-52078. http://dx.doi.org/10.1103/PhysRevB.84.064109

41.  Lany, S.; Zunger, A. (2011). Comment on 'Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO'. Article No. 069601. Physical Review Letters. Vol. 106(6), 11 February 2011; 1 p.; NREL Report No. JA-2A0-49205. http://dx.doi.org/10.1103/PhysRevLett.106.069601

42.  Trimarchi, G.; Peng, H.; Im, J.; Freeman, A. J.; Cloet, V.; Raw, A.; Poeppelmeier, K. R.; Biswas, K.; Lany, S.; Zunger, A. (2011). Using Design Principles to Systematically Plan the Synthesis of Hole-Conducting Transparent Oxides: Cu3VO4 and Ag3VO4 as a Case Study. Article No. 165116. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(16), 15 October 2011; 14 pp.; NREL Report No. JA-5900-52547. http://dx.doi.org/10.1103/PhysRevB.84.165116

43.  Paudel, T. R.; Zakutayev, A.; Lany, S.; d'Avezac, M.; Zunger, A. (2011). Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides. Advanced Functional Materials. Vol. 21(23), 6 December 2011; pp. 4493-4501; NREL Report No. JA-5200-53568. http://dx.doi.org/10.1002/adfm.201101469

44.  Lany, S. (2011). Chapter 11: Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations. Advanced Calculations for Defects in Materials: Electronic Structure Methods. Weinheim, Germany: Wiley-VCH Verlag & Co. pp. 183-199; NREL Report No. CH-5900-49835. http://dx.doi.org/10.1002/9783527638529.ch11

45.  Yu, L.; Lany, S.; Kykyneshi, R.; Jieratum, V.; Ravichandran, R.; Pelatt, B.; Altschul, E.; Platt, H. A. S.; Wager, J. F.; Keszler, D. A.; Zunger, A. (2011). Iron Chalcogenide Photovoltaic Absorbers. Advanced Energy Materials. Vol. 1(5), October 2011; pp. 748-753; NREL Report No. JA-5900-52338. http://dx.doi.org/10.1002/aenm.201100351

46.  Perkins, J. D.; Paudel, T. R.; Zakutayev, A.; Ndione, P. F.; Parilla, P. A.; Young, D. L.; Lany, S.; Ginley, D. S.; Zunger, A.; Perry, N. H.; Tang, Y.; Grayson, M.; Mason, T. O.; Bettinger, J. S.; Shi, Y.; Toney, M. F. (2011). Inverse Design Approach to Hole Doping in Ternary Oxides: Enhancing p-Type Conductivity in Cobalt Oxide Spinels. Article No. 205207. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(20), 15 November 2011; 8 pp.; NREL Report No. JA-5200-53711. http://dx.doi.org/205207/1-205207/8

47.  Osorio-Guille, N. J.; Lany, S.; Zunger, A. (2010). Nonstoichiometry and Hole Doping in NiO. Caldas, M. J., Studart, N., eds. Physics of Semiconductors: 29th International Conference on the Physics of Semiconductors (ICPS-29), 27 July-1 August 2008, Rio de Janeiro, Brazil. AIP Conference Proceedings, Vol. 1199. Melville, NY: American Institute of Physics (AIP) pp. 128-129; NREL Report No. CP-590-49097. http://dx.doi.org/10.1063/1.3295330

48.  Biswas, K.; Lany, S.; Zunger, A. (2010). Electronic Consequences of Multivalent Elements in Inorganic Solar Absorbers: Multivalency of Sn in Cu2ZnSnS4. Article No. 201902. Applied Physics Letters. Vol. 96(20), 17 May 2010; 3 pp.; NREL Report No. JA-590-48194. http://dx.doi.org/10.1063/1.3427433

49.  Lany, S.; Zunger, A. (2010). Many-Body GW Calculation of the Oxygen Vacancy in Zn0. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(11), March 15, 2010; 4 pp.; NREL Report No. JA-2A0-47817. http://dx.doi.org/10.1103/PhysRevB.81.113201

50.  Siebentritt, S.; Igalson, M.; Perssons, C.; Lany S. (2010). Electronic Structure of Chalcopyrites - Bands, Point Defects and Grain Boundaries. Progress in Photovoltaics: Research and Applications. Vol. 18(6), 2010; pp. 390-410; NREL Report No. JA-590-47197. http://dx.doi.org/10.1002/pip.936

51.  Zunger, A.; Lany, S.; Raebiger, H. (2010). Quest for Dilute Ferromagnetism in Semiconductors: Guides and Misguides by Theory. Physics: Spotlighting Exceptional Research. Vol. 3(53), 28 June 2010; 9 pp.; NREL Report No. JA-2A0-48278. http://dx.doi.org/10.1103/Physics.3.53

52.  Lany, S.; Zunger, A. (2010). Generalized Koopmans Density Functional Calculations Reveal the Deep Acceptor State of NO in ZnO. Article No. 205209. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(20), 2010; 5 pp.; NREL Report No. JA-2A0-48277. http://dx.doi.org/10.1103/PhysRevB.81.205209

53.  Lany, S.; Zunger, A. (2010). Dual Nature of Acceptors in GaN and ZnO: The Curious Case of the Shallow MgGa Deep State. Article No. 142114. Applied Physics Letters. Vol. 96(14), 2010; 3 pp.; NREL Report No. JA-2A0-47905. http://dx.doi.org/ 10.1063/1.3383236

54.  Clark, S. J.; Robertson, J.; Lany, S.; Zunger, A. (2010). Intrinsic Defects in Zn0 Calculated by Screened Exchange and Hybrid Density Functionals. Article No. 115311. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(11), 2010; 5 pp.; NREL Report No. JA-2A0-47816. http://dx.doi.org/10.1103/PhysRevB.81.115311

55.  Lany, S.; Zunger, A. (2009). Accurate Prediction of Defect Properties in Density Functional Supercell Calculations. Modelling and Simulation in Materials Science and Engineering. Vol. 17(8), December 2009; 14 pp.; NREL Report No. JA-2A0-46943. http://dx.doi.org/10.1088/0965-0393/17/8/084002

56.  Lany, S.; Zunger, A. (2009). Polaronic Hole Localization and Multiple Hole Binding of Acceptors in Oxide Wide-Gap Semiconductors. Physical Review. B, Condensed Matter and Materials Physics. Article No. 085202. Vol. 80(8), 2009; 5 pp.; NREL Report No. JA-2A0-46299. http://dx.doi.org/10.1103/PhysRevB.80.085202

57.  Raebiger, H.; Lany, S,; Zunger, A. (2009). Electronic Structure, Donor and Acceptor Transitions, and Magnetism of 3d Impurities in In2O3 and ZnO. Article No. 165202. Physical Review. B, Condensed Matter and Materials Physics. Vol. 79(16), 2009; 7 pp.; NREL Report No. JA-590-45397. http://dx.doi.org/10.1103/PhysRevB.79.165202

58.  Chan, J. A.; Lany, S.; Zunger, A. (2009). Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides. Article No. 061404. Physical Review Letters. Vol. 103(1), 3 July 2009; 4 pp.; NREL Report No. JA-590-46130. http://dx.doi.org/10.1103/PhysRevLett.103.016404

59.  Biswas, K.; Lany, S. (2009). Energetics of Quaternary III-V Alloys Described by Incorporation and Clustering of Impurities. Article No. 115206. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(11), 2009; 6 pp.; NREL Report No. JA-590-46416. http://dx.doi.org/10.1103/PhysRevB.80.115206


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60.  Lany, S.; Zunger, A. (2008). Intrinsic DX Centers in Ternary Chalcopyrite Semiconductors (Presentation). 13 pp.; NREL Report No. PR-590-43272.

61.  Francheschetti, A.; Lany, S.; Bester, G. (2008). Quantum-Dot Intermediate-Band Solar Cells with Inverted Band Alignment. Physica E: Low-Dimensional Systems and Nanostructures. Vol. 41(1), 2008; 15-17; NREL Report No. JA-590-43542. http://dx.doi.org/10.1016/j.physe.2008.05.023

62.  Lany, S.; Raebiger, H.; Zunger, A. (2008). Magnetic Interactions of Cr-Cr and Co-Co Impurity Pairs in ZnO within a Band-Gap Corrected Density-Functional Approach. Article No. 241201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 77(24), 2008; 4 pp.; NREL Report No. JA-2A0-42993. http://dx.doi.org/10.1103/PhysRevB.77.241201

63.  Biswas, K.; Franceschetti, A.; Lany, S. (2008). Generalized Valence-Force-Field Model of (Ga,In)(N,P) Ternary Alloys. Article No. 085212. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(8), 2008; 10 pp.; NREL Report No. JA-590-43783. http://dx.doi.org/10.1103/PhysRevB.78.085212

64.  Lany, S.; Zunger, A. (2008). Assessment of Correction Methods for the Band-Gap Problem and for Finite-Size Effects in Supercell Defect Calculations: Case Studies for ZnO and GaAs. Article No. 235104. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(23), 2008; 25 pp.; NREL Report No. JA-2A0-43144. ; http://dx.doi.org/10.1103/PhysRevB.78.235104

65.  Chan, J. A.; Liu, J. Z.; Raebiger, H.; Lany, S.; Zunger, A. (2008). Relative Stability, Electronic Structure and Magnetism of MnN and (Ga,Mn)N Alloys. Article No. 184109. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(18), November 2008; 11 pp.; NREL Report No. JA-2A0-43981. http://dx.doi.org/10.1103/PhysRevB.78.184109

66.  Raebiger, H.; Lany, S.; Zunger, A. (2008). Charge Self-Regulation Upon Changing the Oxidation State of Transition Metals in Insulators. Nature. Vol. 453(5), June 2008; pp. 763-766; NREL Report No. JA-590-43072. http://dx.doi.org/10.1038/nature07009

67.  Lany, S.; Zunger, A. (2008). Intrinsic DX Centers in Ternary Chalcopyrite Semiconductors. Article No. 016401. Physical Review Letters. Vol. 100(1), 2008; 4 pp.; NREL Report No. JA-590-42055. http://dx.doi.org/10.1103/PhysRevLett.100.016401

68.  Raebiger, H.; Lany, S.; Zunger, A. (2008). Control of Ferromagnetism via Electron Doping in In2O3:Cr. Article No. 027203. Physical Review Letters. Vol. 101(2), 11 July 2008; 4 pp.; NREL Report No. JA-2A0-43070. http://dx.doi.org/10.1103/PhysRevLett.101.027203

69.  Lany, S. (2008). Semiconductor Thermochemistry in Density Functional Calculations. Article No. 245207. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(24), 2008; 8 pp.; NREL Report No. JA-590-43350. http://dx.doi.org/10.1103/PhysRevB.78.245207


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70.  Lany, S.; Zunger, A. (2008). Limitation of the Open-Circuit Voltage Due to Metastable Intrinsic Defects in Cu(In,Ga)Se2 and Strategies to Avoid These Defects: Preprint. 6 pp.; NREL Report No. CP-590-43275.

71.  Osorio-Guillen, J.; Lany, S.; Zunger, A. (2008). Atomic Control of Conductivity Versus Ferromagnestism in Wide-Gap Oxides via Selective Doping: V, Nb, Ta in Anatase TiO2. Article No. 036601. Physical Review Letters. Vol. 100(3), 2008; 4 pp.; NREL Report No. JA-590-41379. http://dx.doi.org/10.1103/PhysRevLett.100.036601

72.  Raebiger, H.; Lany, S.; Zunger, A. (2007). Origins of the p-Type Nature and Cation Deficiency in Cu2O and Related Materials. Article No. 045209. Physical Review. B, Condensed Matter and Materials Physics. Vol. 76(4), 2007; 5 pp.; NREL Report No. JA-590-41377. http://dx.doi.org/10.1103/PhysRevB.76.045209

73.  Lany, S.; Osorio-Guillen, J.; Zunger, A. (2007). Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO. Article No. 241203R. Physical Review. B, Condensed Matter and Materials Physics. Vol. 75(24), 2007; 4 pp.; NREL Report No. JA-590-41376. http://dx.doi.org/10.1103/PhysRevB.75.241203

74.  Raebiger, H.; Lany, S.; Zunger, A. (2007). Impurity Clustering and Ferromagnetic Interactions that are not Carrier-Induced in Dilute Magnetic Semiconductors: The Case of Cu2O:Co. Article No. 167203. Physical Review Letters. Vol. 99(16), 19 October 2007; 4 pp.; NREL Report No. JA-590-42139. http://dx.doi.org/10.1103/PhysRevLett.99.167203

75.  Lany, S.; Zunger, A. (2007). Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides. Article No. 045501. Physical Review Letters. Vol. 98(4), 26 January 2007; 4 pp.; NREL Report No. JA-590-40913. http://dx.doi.org/10.1103/PhysRevLett.98.045501

76.  Osorio-Guillen, J.; Lany, S.; Barabash, S. V.; Zunger, A. (2007). NonStoichiometry as a Source of Magnetism in Otherwise Nonmagnetic Oxides: Magnetically Interacting Cation Vacancies and Their Percolation. Article No. 184421. Physical Review. B, Condensed Matter and Materials Physics. Vol. 75(18), 2007; 9 pp.; NREL Report No. JA-590-41378. http://dx.doi.org/10.1103/PhysRevB.75.184421

77.  Osorio-Guillen, J.; Lany. S.; Barabash, S. V.; Zunger, A. (2006). Magnetism without Magnetic Ions: Percolation, Exchange and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO. Article No. 107203. Physical Review Letters. Vol. 96(10), 2006; 4 pp.; NREL Report No. JA-590-39260. http://dx.doi.org/10.1103/PhysRevLett.96.107203

78.  Lany, S.; Zunger, A. (2006). Light- and Bias-Induced Metastabilities in Cu(In,Ga)Se2 Based Solar Cells Caused by the (VSe-VCu) Vacancy Complex. Article No. 113725. Journal of Applied Physics. Vol. 100(11), 20060000; 15 pp.; NREL Report No. JA-590-39752. http://dx.doi.org/10.1063/1.2388256

79.  Lany, S.; Zhao, Y. J.; Persson, C.; Zunger, A. (2005). Halogen n-type Doping of Chalcopyrite Semiconductors. Article No. 042109. Applied Physics Letters. Vol. 86(4), 2005; 4 pp.; NREL Report No. JA-590-37859. http://dx.doi.org/10.1063/1.1854218

80.  Lany, S.; Zunger, A. (2005). Anion Vacancies as a Source of Persistent Photoconductivity in II-VI and Chalcopyrite Semiconductors. Article No. 035215. Physical Review. B, Condensed Matter and Materials Physics. Vol. 72(3), 2005; 13 pp.; NREL Report No. JA-590-38115. http://dx.doi.org/10.1103/PhysRevB.72.035215

81.  Lany, S.; Zunger, A. (2005). Anion Vacancies as a Source of Persistent Photoconductivity in II-VI and Chalcopyrite Semiconductors. arXiv:cond-mat/0503018. Los Alamos National Laboratory Preprint Archive, Condensed Matter. , March 2005; 24 pp.; NREL Report No. JA-590-38411.

82.  Lany, S.; Zhao, Y.; Persson, C.; Zunger, A. (2005). n-Type Doping Principles for Doping CuInSe2 and CuGaSe2 with CI, Br, I, Mg, Zn, and Cd. Conference Record of the Thirty-First IEEE Photovoltaic Specialists Conference-2005, 3-7 January 2005, Lake Buena Vista, Florida. Piscataway, NJ: Institute of Electrical and Electronics Engineers, Inc. (IEEE) pp. 343-346; NREL Report No. CP-520-38874.

83.  Lany, S.; Zunger, A. (2005). Light-Induced Metastability in Cu(In,Ga)Se2 Caused by VSe-VCu Complexes. arXiv:cond-mat/0503411. Los Alamos National Laboratory Preprint Archive, Condensed Matter. , March 2005; 8 pp.; NREL Report No. JA-590-38412.

84.  Persson, C.; Zhao, Y.-J.; Lany, S.; Zunger, A. (2005). n-Type Doping of CuInSe2 and CuGaSe2. Article No. 035211. Physical Review. B, Condensed Matter and Materials Physics. Vol. 72(3), 2005; 14 pp.; NREL Report No. JA-590-38119. http://dx.doi.org/10.1103/PhysRevB.72.035211

85.  Zhao, Y. J.; Persson, C.; Lany, S.; Zunger, A. (2004). Why Can CuInSe2 Be Readily Equilibrium-Doped n-type but the Wider-Gap CuGaSe2 Cannot?. Applied Physics Letters. Vol. 85(24), 13 December 2004; pp. 5860-5862; NREL Report No. JA-590-37863. http://dx.doi.org/10.1063/1.1830074

86.  Lany, S.; Zunger, A. (2004). Metal-Dimer Atomic Reconstruction Leading to Deep Donor States of the Anion Vacancy in II-VI and Chalcopyrite Semiconductors. Article No. 156404. Physical Review Letters. Vol. 93(15), 8 October 2004; 4 pp.; NREL Report No. JA-590-37445. http://dx.doi.org/10.1103/PhysRevLett.93.156404



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