Vacancies in GaN bulk and nanowires: Effect of self-interaction corrections

Journal of Physics Condensed Matter

Volumn 24, Issue 25, 2012, Pages

  Carter, Damien J ^a,b   Fuchs, Martin ^c   Stampfl, Catherine ^d  

^a CURTIN UNIVERSITY   (Australia)

^b Western Australian Interactive Virtual Environments Centre   (Australia)

^c FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^d UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DEFECT STATE; DENSITY FUNCTIONAL THEORIES (DFT); DFT-GGA; EDGE STATE; GAN NANOWIRES; GENERALIZED GRADIENT APPROXIMATIONS; NITROGEN VACANCIES; PSEUDOPOTENTIALS; SELF-INTERACTION CORRECTIONS; SELF-INTERACTIONS;

CONDUCTION BANDS; DEFECTS; DENSITY FUNCTIONAL THEORY; ENERGY GAP; NANOWIRES; NITROGEN; TIME VARYING SYSTEMS; VALENCE BANDS;

GALLIUM NITRIDE;

EID: 84861850940     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/24/25/255801     Document Type: Article

References (64)

1. Pauzauskie P J and Yang P 2006 Nanowire photonics Mater. Today 9 3645 (Pubitemid 44380403)
2. Tian B, Zheng X, Kempa T J, Fang Y, Yu N, Yu G, Huang J and Lieber C M 2007 Coaxial silicon nanowires as solar cells and nanoelectronic power sources Nature 449 8859 (Pubitemid 47598610)
3. Chan C K, Peng H, Liu G, McIlwrath K, Zhang X F, Huggins R A and Cui Y 2008 High-performance lithium battery anodes using silicon nanowires Nature Nanotechnol. 3 315
4. Johnson J C, Choi H-J, Knutsen K P, Schaller R D, Yang P and Saykally R J 2002 Single gallium nitride nanowire lasers Nature Mater. 1 10610
5. Kim J-R, So H M, Park J W, Kim J-J, Kim J, Lee C J and Lyu S C 2002 Electrical transport properties of individual gallium nitride nanowires synthesized by chemical-vapor-deposition Appl. Phys. Lett. 80 354850 (Pubitemid 34637315)
6. Choi H-J, Seong H-K, Chang J, Lee K-I, Park Y-J, Kim J-J, Lee S-K, He R, Kuykendall T and Yang P 2005 Single-crystalline diluted magnetic semiconductor GaN:Mn nanowires Adv. Mater. 17 13516 (Pubitemid 40822187)
7. Neugebauer J and Van de Walle C G 1994 Atomic geometry and electronic-structure of native defects in GaN Phys. Rev. B 50 806770
8. Boguslawski P, Briggs E L and Bernholc J 1995 Native defects in gallium nitride Phys. Rev. B 51 R17255
9. Park C H and Chadi D J 1997 Stability of deep donor and acceptor centers in GaN, AlN, and BN Phys. Rev. B 55 129953001
10. Mattila T and Nieminen R M 1997 Point-defect complexes and broadband luminescence in GaN and AlN Phys. Rev. B 55 95716
11. Gorczyca I, Svane A and Christensen N E 1999 Theory of point defects in GaN, AlN, and BN: relaxation and pressure effects Phys. Rev. B 60 814757
12. Van de Walle C G and Neugebauer J 2004 First-principles calculations for defects and impurities: applications to III-nitrides J. Appl. Phys. 95 385179
13. Gulans A, Evarestov R A, Tale I and Yang C C 2005 Ab initio calculations of charged point defects in GaN Phys. Status Solidi c 2 50710 (Pubitemid 41523190)
14. Ganchenkova M G and Nieminen R M 2006 Nitrogen vacancies as major point defects in gallium nitride Phys. Rev. Lett. 96 196402 (Pubitemid 43727483)
15. Hong J 2008 Local magnetic moment induced by Ga vacancy defect in GaN J. Appl. Phys. 103 063907 (Pubitemid 351469604)
16. Calarco R, Marso M, Richter T, Aykanat A I, Meijers R, Hart A V D, Stoica T and Luth H 2005 Size-dependent photoconductivity in MBE-grown GaN-nanowires Nano Lett. 5 9814 (Pubitemid 40749065)
17. Carter D J and Stampfl C 2009 Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles Phys. Rev. B 79 195302
18. Wang Z, Li J, Gao F and Weber W J 2010 Defects in gallium nitride nanowires: first principles calculations J. Appl. Phys. 108 044305
19. Tsai M-H, Jhang Z-F, Jiang J-Y, Tang Y-H and Tu L W 2006 Electrostatic and structural properties of GaN nanorods/nanowires from first principles Appl. Phys. Lett. 89 203101 (Pubitemid 44772500)
20. Gulans A and Tale I 2007 Ab initio calculation of wurtzite-type GaN nanowires Phys. Status Solidi c 4 1197200
21. Carter D J, Gale J D, Delley B and Stampfl C 2008 Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles Phys. Rev. B 77 115349
22. Fang D Q, Rosa A L, Frauenheim T and Zhang R Q 2009 Band gap engineering of GaN nanowires by surface functionalization Appl. Phys. Lett. 94 073116
23. Dev P, Zeng H and Zhang P 2010 Defect-induced magnetism in nitride and oxide nanowires: surface effects and quantum confinement Phys. Rev. B 82 165319
24. Agrawal R and Espinosa H D 2011 Giant piezoelectric size effects in zinc oxide and gallium nitride nanowires. A first principles investigation Nano Lett. 11 78690
25. Rinke P, Qteish A, Neugebauer J, Freysoldt C and Scheffler M 2005 Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors New J. Phys. 7 126 (Pubitemid 40906137)
26. van Schilfgaarde M, Kotani T and Faleev S V 2006 Adequacy of approximations in GW theory Phys. Rev. B 74 245125
27. Jiang H, Gomez-Abal R I, Rinke P and Scheffler M 2010 First-principles modeling of localized d states with the GW@LDA + U approach Phys. Rev. B 82 045108
28. Vogel D, Kruger P and Pollmann J 1996 Self-interaction and relaxation-corrected pseudopotentials for IIVI semiconductors Phys. Rev. B 54 5495511 (Pubitemid 126474091)
29. 0 magnetism: self-interaction correction scheme Phys. Rev. B 78 140404
30. Lany S and Zunger A 2009 Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors Phys. Rev. B 80 085202
31. Heyd J, Scuseria G E and Ernzerhof M 2003 Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 118 8207
32. Heyd J, Scuseria G E and Ernzerhof M 2006 Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 124 219906 (erratum) (Pubitemid 43877849)
33. Allen J P, Scanlon D O and Watson G W 2010 Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory Phys. Rev. B 81 161103
34. 2O: rationalizing theory and experiment Phys. Rev. Lett. 103 096405
35. 5) - a layered, direct band gap, p-type transparent conducting oxychalcogenide: a theoretical analysis Chem. Mater. 21 5435
36. Stroppa A and Kresse G 2009 Unraveling the JahnTeller effect in Mn-doped GaN using the HeydScuseriaErnzerhof hybrid functional Phys. Rev. B 79 201201
37. Stroppa A, Kresse G and Continenza A 2011 Revisiting Mn-doped Ge using the HeydScuseriaErnzerhof hybrid functional Phys. Rev. B 83 085201
38. Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 38658 (Pubitemid 126631804)
39. Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejon P and Sanchez-Portal D 2002 The SIESTA method for ab initio order-N materials simulation J. Phys.: Condens. Matter 14 274579 (Pubitemid 34288362)
40. Gonze X et al 2002 First principles computation of material properties: the ABINIT software project Comput. Mater. Sci. 25 47892 (Pubitemid 35251749)
41. Perdew J P and Wang Y 1992 Accurate and simple analytic representation of the electrongas correlation energy Phys. Rev. B 45 132449
42. Vogel D, Kruger P and Pollmann J 1997 Structural and electronic properties of group-III nitrides Phys. Rev. B 55 128369
43. Troullier N and Martins J L 1991 Efficient pseudopotentials for plane-wave calculations Phys. Rev. B 43 19932006
44. Fuchs M and Scheffler M 1999 Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Comput. Phys. Commun. 119 678
45. Kleinman L and Bylander D M 1982 Efficacious form for model pseudopotentials Phys. Rev. Lett. 48 14258
46. Schulz H and Thiemann K H 1977 Crystal structure refinement of AlN and GaN Solid State Commun. 23 8159 (Pubitemid 8579065)
47. Filippetti A and Spaldin N A 2003 Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems Phys. Rev. B 67 125109
48. Qteish A, Al-Sharif A I, Fuchs M, Scheffler M, Boeck S and Neugebauer J 2005 Role of semicore states in the electronic structure of group-III nitrides: an exact-exchange study Phys. Rev. B 72 155317 (Pubitemid 43022268)
49. Rubio A, Corkill J L, Cohen M L, Shirley E L and Louie S G 1993 Quasiparticle band structure of AlN and GaN Phys. Rev. B 48 118106
50. Oshikiri M and Aryasetiawan F 2000 Quasiparticle energy calculations on II(Zn)VI(O, S, Se) and III(Al, Ga)V(N) semiconductors in the wurtzite structure J. Phys. Soc. Japan 69 211320
51. Kotani T and van Schilfgaarde M 2002 All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method Solid State Commun. 121 4615 (Pubitemid 34182134)
52. Cociorva D, Aulbur W G and Wilkins J W 2002 Quasiparticle calculations of band offsets at AlNGaN interfaces Solid State Commun. 124 636 (Pubitemid 35152389)
53. Rinke P, Scheffler M, Qteish A, Winkelnkemper M, Bimberg D and Neugebauer J 2006 Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory Appl. Phys. Lett. 89 161919 (Pubitemid 44601674)
54. Svane A, Christensen N E, Gorczyca I, van Schilfgaarde M, Chantis A N and Kotani T 2010 Quasiparticle self-consistent GW theory of IIIV nitride semiconductors: bands, gap bowing, and effective masses Phys. Rev. B 82 115102
55. Monemar B 1974 Fundamental energy gap of GaN from photoluminescence excitation spectra Phys. Rev. B 10 67681
56. Yoffe A D 1993 Low-dimensional systems: quantum size effects and electronic properties of semiconductor microcrystallites (zero-dimensional systems) and some quasi-two-dimensional systems Adv. Phys. 42 173262
57. Wang Q, Sun Q and Jena P 2005 Ferromagnetism in Mn-doped GaN nanowires Phys. Rev. Lett. 95 167202 (Pubitemid 41782116)
58. Wang Q, Sun Q, Jena P and Kawazoe Y 2005 Ferromagnetic GaNCr nanowires Nano Lett. 5 158790 (Pubitemid 41258055)
59. Fang D Q and Zhang R Q 2011 Size effects on formation energies and electronic structures of oxygen and zinc vacancies in ZnO nanowires: a first-principles study J. Appl. Phys. 109 044306
60. 2 nanowire: ab initio calculations Appl. Phys. Lett. 98 083115
61. Motayed A, Davydov A V, Mohammad S N and Melngailis J 2008 Experimental investigation of electron transport properties of gallium nitride nanowires J. Appl. Phys. 104 024302
62. Laaksonen K, Ganchenkova M G and Nieminen R M 2009 Vacancies in wurtzite GaN and AlN J. Phys.: Condens. Matter 21 015803
63. Rinke P, Janotti A, Scheffler M and Van de Walle C G 2009 Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial Phys. Rev. Lett. 102 026402
64. Van de Walle C and Janotti A 2011 Advances in electronic structure methods for defects and impurities in solids Phys. Status Solidi b 248 1927