Composition dependence of the band gap and doping in Cu2O-based alloys as predicted by an extension of the dilute-defect model

Physical Review Applied

Volumn 2, Issue 4, 2014, Pages

  Stevanović, Vladan ^a,b   Zakutayev, Andriy ^b   Lany, Stephan ^b  

^a Department of Metallurgical and Materials Engineering   (United States)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOYING; CALCULATIONS; COPPER OXIDES; DEFECTS; ENERGY GAP; FORECASTING; FUNCTIONAL MATERIALS; OXIDE SEMICONDUCTORS; SEMICONDUCTOR DEVICE MANUFACTURE; SEMICONDUCTOR DOPING; SEMICONDUCTOR MATERIALS;

AB INITIO CALCULATIONS; COMPOSITION DEPENDENCE; COMPOSITIONAL DEPENDENCE; NOVEL FUNCTIONAL MATERIALS; OPTOELECTRONIC PROPERTIES; PROPERTY PREDICTIONS; SEMICONDUCTOR TECHNOLOGY; SYNTHESIS AND CHARACTERIZATIONS;

COPPER ALLOYS;

EID: 84936098729     PISSN: None     EISSN: 23317019     Source Type: Journal    
DOI: 10.1103/PhysRevApplied.2.044005     Document Type: Article

References (62)

1. Karl Brunner, Si/Ge nanostructures, Rep. Prog. Phys. 65, 27 (2002). RPPHAG 0034-4885 10.1088/0034-4885/65/1/202
2. Mayeul d'Avezac, Jun-Wei Luo, Thomas Chanier, and Alex Zunger, Genetic-algorithm discovery of a direct-gap and optically allowed superstructure from indirect-gap Si and Ge semiconductors, Phys. Rev. Lett. 108, 027401 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.027401
3. Shuji Nakamura, Masayuki Senoh, Naruhito Iwasa, and Shin ichi Nagahama, High-brightness InGaN blue, green and yellow light-emitting diodes with quantum well structures, Jpn. J. Appl. Phys. 34, L797 (1995). JAPNDE 0021-4922 10.1143/JJAP.34.L797
4. G. F. Knoll, Radiation Detection and Measurement, 3rd ed. (Wiley, New York, 1999).
5. G. Kinsey, High-Concentration, III-V Multijunction Solar Cells in Solar Cells and Their Applications (Wiley, New York, 2010).
6. J. R. Woodyard, Nonlinear circuit device utilizing germanium, U.S. Patent No. 2,530,110 (14 November 1950).
7. D. S. Ginley and J. D. Perkins, in Handbook of Transparent Conductors, edited by D. S. Ginley, H. Hosono, and D. C. Payne (Springer, New York, 2010).
8. A. Lindsay and E. P. O'Reilly, Theory of enhanced bandgap non-parabolicity in (Equation presented) and related alloys, Solid State Commun. 112, 443 (1999). SSCOA4 0038-1098 10.1016/S0038-1098(99)00361-0
9. P. R. C. Kent and Alex Zunger, Theory of electronic structure evolution in GaAsN and GaPN alloys, Phys. Rev. B 64, 115208 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.64.115208
10. Voicu Popescu and Alex Zunger, Effective band structure of random alloys, Phys. Rev. Lett. 104, 236403 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.104.236403
11. John E. Northrup and S. B. Zhang, Dopant and defect energetics: Si in GaAs, Phys. Rev. B 47, 6791 (1993). PRBMDO 0163-1829 10.1103/PhysRevB.47.6791
12. Stephan Lany and Alex Zunger, Dual nature of acceptors in GaN and ZnO: The curious case of the shallow (Equation presented) deep state, Appl. Phys. Lett. 96, 142114 (2010). APPLAB 0003-6951 10.1063/1.3383236
13. J. B. Varley, A. Janotti, and C. G. Van de Walle, Group-V impurities in (Equation presented) from first-principles calculations, Phys. Rev. B 81, 245216 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.245216
14. A. van de Walle and D. E. Ellis, First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices, Phys. Rev. Lett. 98, 266101 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.98.266101
15. H. Raebiger, S. Lany, and A. Zunger, Origins of the (Equation presented)-type nature and cation deficiency in (Equation presented) and related materials, Phys. Rev. B 76, 045209 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.76.045209
16. D. O. Scanlon, B. J. Morgan, G. W. Watson, and A. Walsh, Acceptor levels in (Equation presented)-type (Equation presented): Rationalizing theory and experiment, Phys. Rev. Lett. 103, 096405 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.096405
17. Michael Nolan and Simon D. Elliott, Tuning the transparency of (Equation presented) with substitutional cation doping, Chem. Mater. 20, 5522 (2008). CMATEX 0897-4756 10.1021/cm703395k
18. Sang Woon Lee, Yun Seog Lee, Jaeyeong Heo, Sin Cheng Siah, Danny Chua, Riley E. Brandt, Sang Bok Kim, Jonathan P. Mailoa, Tonio Buonassisi, and Roy G. Gordon, Improved (Equation presented)-based solar cells using atomic layer deposition to control the Cu oxidation state at the p-n junction, Adv. Energy Mater. 4, 1301916 (2014). ADEMBC 1614-6832 10.1002/aenm.201301916
19. Alexander Wagner, Mathieu Stahl, Nikolai Ehrhardt, Andreas Fahl, Johannes Ledig, Andreas Waag, and Andrey Bakin, Oxides for sustainable photovoltaics with earth-abundant materials, Proc. SPIE Int. Soc. Opt. Eng. 8987, 898726 (2014). PSISDG 0277-786X 10.1117/12.2044734
20. Hiroshi Kawazoe, Masahiro Yasukawa, Hiroyuki Hyodo, Masaaki Kurita, Hiroshi Yanagi, and Hideo Hosono, P-type electrical conduction in transparent thin films of CuAlO2, Nature (London) 389, 939 (1997). NATUAS 0028-0836 10.1038/40087
21. Geoffroy Hautier, Anna Miglio, Gerbrand Ceder, Gian-Marco Rignanese, and Xavier Gonze, Identification and design principles of low hole effective mass p-type transparent conducting oxides, Nat. Commun. 4, 2292 (2013). NCAOBW 2041-1723 10.1038/ncomms3292
22. S. N. Kale, S. B. Ogale, S. R. Shinde, M. Sahasrabuddhe, V. N. Kulkarni, R. L. Greene, and T. Venkatesan, Magnetism in cobalt-doped (Equation presented) thin films without and with Al, V, or Zn codopants, Appl. Phys. Lett. 82, 2100 (2003). APPLAB 0003-6951 10.1063/1.1564864
23. Hannes Raebiger, Stephan Lany, and Alex Zunger, Impurity clustering and ferromagnetic interactions that are not carrier induced in dilute magnetic semiconductors: The case of (Equation presented), Phys. Rev. Lett. 99, 167203 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.167203
24. Alberto Mittiga, Enrico Salza, Francesca Sarto, Mario Tucci, and Rajaraman Vasanthi, Heterojunction solar cell with 2% efficiency based on a (Equation presented) substrate, Appl. Phys. Lett. 88, 163502 (2006). APPLAB 0003-6951 10.1063/1.2194315
25. B. K. Meyer, A. Polity, D. Reppin, M. Becker, P. Hering, P. J. Klar, Th. Sander, C. Reindl, J. Benz, M. Eickhoff, C. Heiliger, M. Heinemann, J. Bläsing, A. Krost, S. Shokovets, C. Müller, and C. Ronning, Binary copper oxide semiconductors: From materials towards devices, Phys. Status Solidi (b) 249, 1487 (2012). PSSBBD 0370-1972 10.1002/pssb.201248128
26. Adriana Paracchino, Vincent Laporte, Kevin Sivula, Michael Grätzel, and Elijah Thimsen, Highly active oxide photocathode for photoelectrochemical water reduction, Nat. Mater. 10, 456 (2011). NMAACR 1476-1122 10.1038/nmat3017
27. Chris G. Van de Walle and Jörg Neugebauer, First-principles calculations for defects and impurities: Applications to III-nitrides, J. Appl. Phys. 95, 3851 (2004). JAPIAU 0021-8979 10.1063/1.1682673
28. Stephan Lany and Alex Zunger, Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides, Phys. Rev. Lett. 98, 045501 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.98.045501
29. Stephan Lany and Alex Zunger, Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs, Phys. Rev. B 78, 235104 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.78.235104
30. Péter Ágoston, Christoph Körber, Andreas Klein, Martti J. Puska, Risto M. Nieminen, and Karsten Albe, Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology, J. Appl. Phys. 108, 053511 (2010). JAPIAU 0021-8979 10.1063/1.3467780
31. H. Peng, D. O. Scanlon, V. Stevanović, J. Vidal, G. W. Watson, and S. Lany, Convergence of density and hybrid functional defect calculations for compound semiconductors, Phys. Rev. B 88, 115201 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.115201
32. Koushik Biswas and Stephan Lany, Energetics of quaternary III-V alloys described by incorporation and clustering of impurities, Phys. Rev. B 80, 115206 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.115206
33. Stephan Lany, Band-structure calculations for the (Equation presented) transition metal oxides in (Equation presented), Phys. Rev. B 87, 085112 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.085112
34. J. W. Hodby, T. E. Jenkins, C. Schwab, H. Tamura, and D. Trivich, Cyclotron resonance of electrons and of holes in cuprous oxide, (Equation presented), J. Phys. C 9, 1429 (1976). JPSOAW 0022-3719 10.1088/0022-3719/9/8/014
35. A. F. Wright and J. S. Nelson, Theory of the copper vacancy in cuprous oxide, J. Appl. Phys. 92, 5849 (2002). JAPIAU 0021-8979 10.1063/1.1516620
36. Leah Y. Isseroff and Emily A. Carter, Electronic structure of pure and doped cuprous oxide with copper vacancies: Suppression of trap states, Chem. Mater. 25, 253 (2013). CMATEX 0897-4756 10.1021/cm3040278
37. J. D. Perkins, A. Mascarenhas, Y. Zhang, J. F. Geisz, D. J. Friedman, J. M. Olson, and S. R. Kurtz, Nitrogen-activated transitions, level repulsion, and band gap reduction in (Equation presented) with (Equation presented), Phys. Rev. Lett. 82, 3312 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.82.3312
38. Stephan Lany, Yu-Jun Zhao, Clas Persson, and Alex Zunger, Halogen n-type doping of chalcopyrite semiconductors, Appl. Phys. Lett. 86, 042109 (2005). APPLAB 0003-6951 10.1063/1.1854218
39. A. Mittiga, F. Biccari, and C. Malerba, Intrinsic defects and metastability effects in (Equation presented), Thin Solid Films 517, 2469 (2009). THSFAP 0040-6090 10.1016/j.tsf.2008.11.054
40. U. V. Desnica, Doping limits in II-VI compounds-challenges, problems and solutions, Prog. Cryst. Growth Charact. Mater. 36, 291 (1998). PCGMED 0960-8974 10.1016/S0960-8974(98)00011-4
41. A. Zakutayev, T. R. Paudel, P. F. Ndione, J. D. Perkins, S. Lany, A. Zunger, and D. S. Ginley, Cation off-stoichiometry leads to high (Equation presented)-type conductivity and enhanced transparency in (Equation presented) and Co2NiO4 thin films, Phys. Rev. B 85, 085204 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.085204
42. G. B. González, T. O. Mason, J. S. Okasinski, T. Buslaps, and V. Honkimäki, Determination of the solubility of tin in indium oxide using in situ and ex situ x-ray diffraction, J. Am. Ceram. Soc. 95, 809 (2012). JACTAW 0002-7820 10.1111/j.1551-2916.2011.04999.x
43. R. Singh, D. Doppalapudi, T. D. Moustakas, and L. T. Romano, Phase separation in InGaN thick films and formation of (Equation presented) double heterostructures in the entire alloy composition, Appl. Phys. Lett. 70, 1089 (1997). APPLAB 0003-6951 10.1063/1.118493
44. Archana Subramaniyan, John D. Perkins, Ryan P. O'Hayre, Stephan Lany, Vladan Stevanović, David S. Ginley, and Andriy Zakutayev, Non-equilibrium deposition of phase pure (Equation presented) thin films at reduced growth temperature, APL Mater. 2, 022105 (2014). 10.1063/1.4865457 AMPADS 2166-532X
45. Stephan Lany and Alex Zunger, Accurate prediction of defect properties in density functional supercell calculations, Model. Simul. Mater. Sci. Eng. 17, 084002 (2009). MSMEEU 0965-0393 10.1088/0965-0393/17/8/084002
46. Andriy Zakutayev, Nicola H. Perry, Thomas O. Mason, David S. Ginley, and Stephan Lany, Non-equilibrium origin of high electrical conductivity in gallium zinc oxide thin films, Appl. Phys. Lett. 103, 232106 (2013). APPLAB 0003-6951 10.1063/1.4841355
47. Andriy Zakutayev, Frank J. Luciano, Vincent P. Bollinger, Ajaya K. Sigdel, Paul F. Ndione, John D. Perkins, Joseph J. Berry, Philip A. Parilla, and David S. Ginley, Development and application of an instrument for spatially resolved seebeck coefficient measurements, Rev. Sci. Instrum. 84, 053905 (2013). RSINAK 0034-6748 10.1063/1.4804634
48. A. Zakutayev, J. D. Perkins, P. A. Parilla, N. E. Widjonarko, A. K. Sigdel, J. J. Berry, and D. S. Ginley, Zn-Ni-Co-O wide-band-gap p-type conductive oxides with high work functions, MRS Commun. 1, 23 (2011). 2159-6859 10.1557/mrc.2011.9
49. G. Mandel, Self-compensation limited conductivity in binary semiconductors. i. theory, Phys. Rev. 134, A1073 (1964). PHRVAO 0031-899X 10.1103/PhysRev.134.A1073
50. Claudia Malerba, Francesco Biccari, Cristy Leonor Azanza Ricardo, Mirco D'Incau, Paolo Scardi, and Alberto Mittiga, Absorption coefficient of bulk and thin film (Equation presented), Sol. Energy Mater. Sol. Cells 95, 2848 (2011). SEMCEQ 0927-0248 10.1016/j.solmat.2011.05.047
51. L. Papadimitriou, DLTS evaluation of nonexponential transients of defect levels in cuprous oxide ((Equation presented)), Solid State Electron. 36, 431 (1993). SSELA5 0038-1101 10.1016/0038-1101(93)90098-B
52. P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
53. G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
54. John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
55. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An (Equation presented) study, Phys. Rev. B 57, 1505 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.57.1505
56. Vladan Stevanović, Stephan Lany, Xiuwen Zhang, and Alex Zunger, Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies, Phys. Rev. B 85, 115104 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.115104
57. M. Shishkin and G. Kresse, Implementation and performance of the frequency-dependent (Equation presented) method within the PAW framework, Phys. Rev. B 74, 035101 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.74.035101
58. Georgy Samsonidze, Manish Jain, Jack Deslippe, Marvin L. Cohen, and Steven G. Louie, Simple approximate physical orbitals for (Equation presented) quasiparticle calculations, Phys. Rev. Lett. 107, 186404 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.186404
59. C. Friedrich, M. C. Müller, and S. Blügel, Band convergence and linearization error correction of all-electron (Equation presented) calculations: The extreme case of zinc oxide, Phys. Rev. B 83, 081101 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.081101
60. Ji ří Klimeš, Merzuk Kaltak, and Georg Kresse, Predictive (Equation presented) calculations using plane waves and pseudopotentials, Phys. Rev. B 90, 075125 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.90.075125
61. Vladan Stevanović, Stephan Lany, David S. Ginley, Willam Tumas, and Alex Zunger, Assessing capability of semiconductors to split water using ionization potentials and electron affinities only, Phys. Chem. Chem. Phys. 16, 3706 (2014). PPCPFQ 1463-9076 10.1039/c3cp54589j
62. Kazunori Iwamitsu, Shingo Aihara, Tomoshige Shimamoto, Atsuhiro Fujii, and Ichiro Akai, Wavelength-modulated excitonic spectra in green series of (Equation presented) thin films sandwiched by MgO plates, Phys. Status Solidi (c) 9, 2489 (2012). PSSCGL 1862-6351 10.1002/pssc.201200179