Electron and hole stability in GaN and ZnO

Journal of Physics Condensed Matter

Volumn 23, Issue 33, 2011, Pages

  Walsh, Aron ^a,b   Catlow, C Richard A ^a   Miskufova, Martina ^a   Sokol, Alexey A ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b University of Bath   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BAND ALIGNMENTS; CHARGE COMPENSATION; DEFECT CALCULATIONS; DENSITY FUNCTIONALS; ELECTRON CONDUCTION; EMBEDDED CLUSTERS; FREE ELECTRON; HOLE CARRIERS; HOLE STABILITY; IONIC DEFECTS; NONLOCAL; QUANTUM MECHANICAL REGIONS; THERMODYNAMIC LIMITS; TWO-MATERIALS; ZNO;

DEFECT DENSITY; DEFECTS; GALLIUM NITRIDE; IONIZATION POTENTIAL; POINT DEFECTS; QUANTUM THEORY; REDOX REACTIONS; ZINC OXIDE;

ELECTRONS;

GALLIUM; GALLIUM NITRATE; WATER; ZINC OXIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; OXIDATION REDUCTION REACTION; QUANTUM THEORY; THERMODYNAMICS;

ELECTRONS; GALLIUM; MODELS, MOLECULAR; OXIDATION-REDUCTION; QUANTUM THEORY; THERMODYNAMICS; WATER; ZINC OXIDE;

EID: 80051931139     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/23/33/334217     Document Type: Article

References (79)

1. Strite S and Morkoc H 1992 J. Vac. Sci. Technol. B 10 1237
2. Ozgür U, Alivov Y I, Liu C, Teke A, Reshchikov M A, Dogan S, Avrutin V, Cho S J and Morkoc H 2005 J. Appl. Phys. 98 041301
3. Catlow C R A and Stoneham A M 1983 J. Phys. C: Solid State Phys. 16 4321
4. Walukiewicz W 2001 Physica B 302/303 123
5. Schirmer O F 2006 J. Phys.: Condens. Matter 18 R667
6. Lander J J 1960 J. Phys. Chem. Solids 15 324
7. Tuomisto F, Saarinen K, Look D C and Farlow G C 2005 Phys. Rev. B 72 085206
8. Tuomisto F, Ranki V, Saarinen K and Look D C 2003 Phys. Rev. Lett. 91 205502
9. Zhang S B, Wei S-H and Zunger A 2000 Phys. Rev. Lett. 84 1232
10. Zhang S B, Wei S-H and Zunger A 1998 J. Appl. Phys. 83 3192
11. Catlow C R A, Sokol A A and Walsh A 2011 Chem. Commun. 47 3386
12. Clark S J, Robertson J, Lany S and Zunger A 2010 Phys. Rev. B 81 115311
13. goston P, Albe K, Nieminen R M and Puska M J 2009 Phys. Rev. Lett. 103 245501
14. Paudel T R and Lambrecht W R L 2008 Phys. Rev. B 77 205202
15. Oba F, Togo A, Tanaka I, Paier J and Kresse G 2008 Phys. Rev. B 77 245202
16. Lany S, Osorio-Guillen J and Zunger A 2007 Phys. Rev. B 75 241203
17. Janotti A and Van de Walle C G 2007 Phys. Rev. B 76 165202
18. Sokol A A, French S A, Bromley S T, Catlow C R A, van Dam H J J and Sherwood P 2007 Faraday Discuss. 134 267
19. Neugebauer J and Van de Walle C G 1994 Phys. Rev. B 50 8067
20. Catlow C R A, Guo Z X, Miskufova M, Shevlin S A, Smith A G H, Sokol A A, Walsh A, Wilson D J and Woodley S M 2010 Phil. Trans. R. Soc. A 368 3379
21. Catlow C R A, French S A, Sokol A A, Al-Sunaidi A A and Woodley S M 2008 J. Comput. Chem. 29 2234
22. Walsh A, Da Silva J L F and Wei S-H 2008 Phys. Rev. Lett. 100 256401
23. Madelung O M 2004 Semiconductors: Data Handbook (Berlin: Springer)
24. Gallino F, Pacchioni G and Di Valentin C 2010 J. Chem. Phys. 133 144512
25. Van de Walle C G 2008 J. Phys.: Condens. Matter 20 064230
26. Zhang S B, Janotti A, Wei S-H and Van de Walle C G 2004 IEE Proc., Optoelectron. 151 369
27. Mostofi A A, Haynes P D, Skylaris C K and Payne M C 2003 J. Chem. Phys. 119 8842
28. Freysoldt C, Neugebauer J and Van de Walle C G 2009 Phys. Rev. Lett. 102 016402
29. Leslie M and Gillan M J 1985 J. Phys. C: Solid State Phys. 18 973
30. Mott N F and Littleton M J 1938 Trans. Faraday Soc. 34 485
31. Harding J H, Harker A H, Keegstra P B, Pandey R, Vail J M and Woodward C 1985 Physica B + C 131 151
32. Shluger A L, Sushko P V and Kantorovich L N 1999 Phys. Rev. B 59 2417
33. Nygren M A, Pettersson L G M, Barandiaran Z and Seijo L 1994 J. Chem. Phys. 100 2010
34. Sierka M and Sauer J 2000 J. Chem. Phys. 112 6983
35. Nasluzov V A, Ivanova E A, Shor A M, Vayssilov G N, Birkenheuer U and Rösch N 2003 J. Phys. Chem. B 107 2228
36. Sokol A A, Bromley S T, French S A, Catlow C R A and Sherwood P 2004 Int. J. Quantum Chem. 99 695
37. Sherwood P et al 2003 J. Mol. Struct.: THEOCHEM 632 1
38. Guest M F, Bush I J, van Dam H J J, Sherwood P, Thomas J M H, van Lenthe J H, Havenith R W A and Kendrick J 2005 The GAMESS-UK electronic structure package: algorithms, developments and applications Mol. Phys. 103 719-47 (http://www.cfs.dl.ac.uk/gamess-uk/index.shtml) (Pubitemid 41673118)
39. Gale J D and Rohl A L 2003 Mol. Simul. 29 291
40. Born M and Huang K 1956 Dynamical Theory of Crystal Lattices (Oxford: Oxford University Press)
41. Al-Sunaidi A A, Sokol A A, Catlow C R A and Woodley S M 2008 J. Phys. Chem. C 112 18860
42. Wilson P J, Bradley T J and Tozer D J 2001 J. Chem. Phys. 115 9233
43. Hamprecht F A, Cohen A J, Tozer D J and Handy N C 1998 J. Chem. Phys. 109 6264
44. Schafer A, Huber C and Ahlrichs R 1994 J. Chem. Phys. 100 5829
45. Dolg M, Wedig U, Stoll H and Preuss H 1987 J. Chem. Phys. 86 866
46. Stevens W J, Krauss M, Basch H and Jasien P G 1992 Can. J. Chem. 70 612
47. Weigend F and Ahlrichs R 2005 Phys. Chem. Chem. Phys. 7 3297
48. Dhesi S S, Stagarescu C B, Smith K E, Doppalapudi D, Singh R and Moustakas T D 1997 Phys. Rev. B 56 10271
49. King P D C et al 2009 Phys. Rev. B 79 205205
50. Miskufova M, Catlow C R A, Sokol A A and Walsh A 2011 in preparation
51. Martin R M 2004 Electronic Structure (Cambridge: Cambridge University Press)
52. Janotti A and Van de Walle C G 2007 Phys. Rev. B 75 121201
53. Wei S-H and Zunger A 1996 Appl. Phys. Lett. 69 2719
54. Zhu Y Z, Chen G D, Ye H, Walsh A, Moon C Y and Wei S-H 2008 Phys. Rev. B 77 245209
55. Li Y-H, Walsh A, Chen S, Yin W-J, Yang J-H, Li J, Da Silva J L F, Gong X G and Wei S-H 2009 Appl. Phys. Lett. 94 212109
56. Hong S-K, Hanada T, Makino H, Chen Y, Ko H-J, Yao T, Tanaka A, Sasaki H and Sato S 2001 Appl. Phys. Lett. 78 3349
57. Huda M N, Yan Y, Wei S-H and Al-Jassim M M 2008 Phys. Rev. B 78 195204
58. Yu P Y and Cardona M 2005 Fundamentals of Semiconductors (Berlin: Springer)
59. Stoneham A M 1975 Theory of Defects in Solids (New York: Oxford University Press)
60. Stoneham A M and Ramos M M D 1993 J. Solid State Chem. 106 2
61. Smyth D M 2000 The Defect Chemistry of Metal Oxides (Oxford: Oxford University Press)
62. Kröger F A 1974 The Chemistry of Imperfect Crystals (Amsterdam: North-Holland)
63. Lide D R 2007 CRC Handbook of Chemistry and Physics (Boca Raton, FL: CRC Press)
64. Laaksonen K et al 2009 J. Phys.: Condens. Matter 21 015803
65. Freeman C L, Claeyssens F, Allan N L and Harding J H 2006 Phys. Rev. Lett. 96 066102
66. Yin W-J, Chen S, Yang J-H, Gong X-G, Yan Y and Wei S-H 2010 Appl. Phys. Lett. 96 221901
67. Walsh A, Catlow C R A, Zhang K H L and Egdell R G 2011 Phys. Rev. B 83 161202
68. Sato Y and Sato S 1996 Thin Solid Films 281/282 445
69. Butkhuzi T V, Bureyev A V, Georgobiani A N, Kekelidze N P and Khulordava T G 1992 J. Cryst. Growth 117 366
70. Minegishi K, Koiwai Y, Kikuchi Y, Yano K, Kasuga M and Shimizu A 1997 Japan. J. Appl. Phys. 36 L1453
71. Yamamoto T and Katayama-Yoshida H 1999 Japan. J. Appl. Phys. 38 L166
72. Aoki T, Hatanaka Y and Look D C 2000 Appl. Phys. Lett. 76 3257
73. Joseph M, Tabata H and Kawai T 1999 Japan. J. Appl. Phys. 38 L1205
74. Youl Bae H and Man Choi G 1999 Sensors Actuators B 55 47
75. Yi J B et al 2010 Phys. Rev. Lett. 104 137201
76. Amano H, Kito M, Hiramatsu K and Akasaki I 1989 Japan. J. Appl. Phys. 28 L2112
77. Romano L T, Kneissl M, Northrup J E, Van de Walle C G and Treat D W 2001 Appl. Phys. Lett. 79 2734
78. Kaufmann U, Schlotter P, Obloh H, Köhler K and Maier M 2000 Phys. Rev. B 62 10867
79. Vennéguès P, Leroux M, Dalmasso S, Benaissa M, De Mierry P, Lorenzini P, Damilano B, Beaumont B, Massies J and Gibart P 2003 Phys. Rev. B 68 235214