Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 19, 2012, Pages

  Deák, Peter ^a   Aradi, Bálint ^a   Frauenheim, Thomas ^a  

^a UNIVERSITY OF BREMEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84870170475     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.195206     Document Type: Article

References (66)

1. J. Pascual, J. Camassel, and H. Mathieu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.18.5606 18, 5606 (1978).
2. H. Tang, F. Lévy, H. Berger, and P. E. Schmid, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.7771 52, 7771 (1995).
3. Y. Tezuka, S. Shin, T. Ishii, T. Ejima, S. Suzuki, and S. Sato, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.63.347 63, 347 (1994).
4. W. Kang and M. S. Hybertsen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.085203 82, 085203 (2010).
5. L. Chiodo, J. M. García-Lastra, A. Iacomino, S. Ossicini, J. Zhao, H. Petek, and A. Rubio, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82. 045207 82, 045207 (2010).
6. M. Landmann, E. Rauls, and W. G. Schmidt, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/24/19/195503 24, 195503 (2012).
7. P. Kofstad, Non-Stoichiometry, Diffusion, and Electrical Conductivity in Binary Metal Oxides, Chap. 8 (Wiley, New York, 1972).
8. T. Bak, J. Nowotny, and M. K. Nowotny, J. Phys. Chem. B 1520-6106 10.1021/jp063700k 11, 21560 (2006). (Pubitemid 44797250)
9. D. C. Cronemeyer, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.113.1222 113, 1222 (1959).
10. W.-T. Kim, C.-D. Kim, and Q. W. Choi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.30.3625 30, 3625 (1984).
11. A. K. Gosh, F. G. Wakim, and R. R. Addiss, Jr., Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.184.979 184, 979 (1969).
12. C. N. Druckworth, A. W. Brinkman, and J. Woods, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.2210750163 75, K99 (1983).
13. S. Yang, L. E. Halliburton, A. Mannivanan, P. H. Bunton, D. B. Baker, M. Klemm, S. Horn, and A. Fujishima, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3124656 94, 162114 (2009).
14. F. D. Brandão, M. V. B. Pinheiro, G. M. Ribeiro, G. Medeiros-Ribeiro, and K. Krambock, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.235204 80, 235204 (2009).
15. T. Sekiya, S. Kamei, and S. Kurita, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(99)00424-2 61, 1237 (2000).
16. T. Sekiya, S. Kamei, and S. Kurita, J. Lumin. JLUMA8 0022-2313 10.1016/S0022-2313(99)00570-0 87-89, 1140 (2000).
17. L. Forro, O. Chauvet, D. Emin, and L. Zuppiroli, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.355801 75, 633 (1994).
18. D. C. Hurum, A. G. Agrios, K. A. Gray, T. Rajh, and M. C. Thurnauer, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0273934 107, 4545 (2003).
19. Z. Zhang, J. Long, X. Xie, H. Lin, Y. Zhou, R. Yuan, W. Dai, Z. Ding, X. Wang, and X. Fu, Chem. Phys. Chem. CPCHFT 1439-4235 10.1002/cphc.201100991 13, 1542 (2012).
20. V. E. Heinrich, G. Dreselhaus, and H. J. Zieger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.36.1335 36, 1335 (1976).
21. W. Göpel, J. A. Anderson, D. Frankel, M. Jaehning, K. Phillips, J. A. Schäfer, and G. Rocker, Surf. Sci. SUSCAS 0039-6028 10.1016/0039- 6028(84)90054-2 139, 333 (1984).
22. R. G. Egdell, S. Eriksen and W. R. Flavell, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(86)90607-1 60, 835 (1986).
23. W. S. Epling, C. H. F. Peden, M.l A. Henderson, and U. Diebold, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00446-4 412-413, 333 (1998).
24. A. G. Thomas, W. R. Flavell, A. K. Mallick, A. R. Kumarasinghe, D. Tsoutsou, N. Khan, C. Chatwin, S. Rayner, G. C. Smith, R. L. Stockbauer, S. Warren, T. K. Johal, S. Patel, D. Holland, A. Taleb, and F. Wiame, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.035105 75, 035105 (2007).
25. S. Wendt, P. T. Sprunger, E. Lira, G. K. H. Madsen, Z. Li, J. Ø. Hansen, J. Matthiesen, A. Blekinge-Rasmussen, E. Lægsgaard, B. Hammer, and F. Besenbacher, Science SCIEAS 0036-8075 10.1126/science.1159846 320, 1755 (2008). (Pubitemid 351931286)
26. C. M. Yim, C. L. Pang, and G. Thornton, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.036806 104, 036806 (2010).
27. K. Mitsuhara, H. Okumura, A. Visikovskiy, M. Takizawa, and Y. Kido, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3697866 136, 124707 (2012).
28. H. Cheng and A. Selloni, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.092101 79, 092101 (2009).
29. X. Zheng, A. J. Cohen, P. Mori-Sánchez, X. Hu, and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.026403 107, 026403 (2011).
30. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80. 085202 80, 085202 (2009).
31. W. R. L. Lambrecht, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.201046327 248, 1547 (2011).
32. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78. 235104 78, 235104 (2008).
33. A. Janotti, J. B. Varley, P. Rinke, N. Umezawa, G. Kresse, and C. G. Van de Walle, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.085212 81, 085212 (2010).
34. A. M. Stoneham, J. Gavartin, A. L. Shluger, A. V. Kimmel, D. Muñoz Ramo, H. M. Rønnow, G. Aeppli, and C. Renner, J. Phys.: Condens. Matter 10.1088/0953-8984/19/25/255208 19, 255208 (2007). (Pubitemid 46898149)
35. G. Pacchioni, F. Frigoli, D. Ricci, and J. A. Weil, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.63.054102 63, 054102 (2000).
36. P. Deák, B. Aradi, and T. Frauenheim, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.155207 83, 155207 (2011).
37. E. Finazzi, C. Di Valentin, G. Pacconi, and A. Selloni, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2996362 129, 154113 (2008).
38. G. Mattioli, F. Filippone, P. Alippi, and A. Amore Bonapasta, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.241201 78, 241201 (2008).
39. G. Mattioli, P. Alippi, F. Filippone, R. Caminiti, and A. Amore Bonapasta, J. Phys. Chem. C 1932-7447 10.1021/jp1041316 114, 21694 (2010).
40. B. J. Morgan and G. W. Watson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.233102 80, 233102 (2009).
41. B. J. Morgan and G. W. Watson, J. Phys. Chem. C 1932-7447 10.1021/jp9088047 114, 2321 (2010).
42. K. Yang, Y. Dai, B. Huang, and Y. P. Feng, Phys. Rev. B 1098-0121 10.1103/PhysRevB.81.033202 81, 033202 (2010).
43. S.-G. Park, B. Magyari-Köpe, and Y. Nishi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.115109 82, 115109 (2010).
44. J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann, G. K. H. Madsen, and B. Hammer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3492449 133, 144708 (2010).
45. M. M. Islam, T. Bredow, and A. Gerson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.045217 76, 045217 (2007).
46. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003);
47. J. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
48. M. Jain, J. R. Chelikowsky, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.216806 107, 216806 (2011).
49. P. Deák, B. Aradi, T. Frauenheim, E. Janzén, and A. Gali, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.153203 81, 153203 (2010).
50. P. Deák, B. Aradi, and T. Frauenheim, J. Phys. Chem. C 10.1021/jp1115492 115, 3443 (2011).
51. F. Bruneval, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103. 176403 103, 176403 (2009).
52. T. Yamamoto and T. Ohno, Phys. Chem. Chem. Phys. 1463-9076 10.1039/c1cp21547g 14, 589 (2012).
53. R. Ramprasad, H. Zhu, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.108.066404 108, 066404 (2012).
54. H.-Y. Lee, S. J. Clark, and J. Robertson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.075209 86, 075209 (2012).
55. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994);
56. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996);
57. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
58. H. J. Monkhorst and J. K. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
59. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81. 113201 81, 113201 (2010).
60. B. Lee, C.-K. Lee, C. S. Hwang, and S. Han, Curr. Appl. Phys. 1567-1739 10.1016/j.cap.2010.11.104 11, S293 (2011).
61. I. R. Macdonald, R. F. Howe, X. Zhang, and W. Zhou, J. Photochem. Photobiol., A JPPCEJ 1010-6030 10.1016/j.jphotochem.2010.07.023 216, 238 (2010).
62. D. A. Panayotov, S. P. Burrows, and J. R. Morris, J. Phys. Chem. C 1932-7447 10.1021/jp2053103 116, 4535 (2012).
63. T. Berger, M. Sterrer, O. Diwald, E. Knözinger, D. Panayotov, T. L. Thompson, and J. T. Yates, Jr., J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0404293 109, 6061 (2005). (Pubitemid 40496813)
64. H.-P. Komsa, T. T. Rantala, and A. Pasquarello, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.045112 86, 045112 (2012).
65. No simple charge correction can be applied in calculating the dielectric function because some of the final states are also defect related.
66. N. A. Deskins and M. Dupuis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.195212 75, 195212 (2007).