A first-principles calculation on the electronic properties of Si/N-codoped TiO 2

Applied Surface Science

Volumn 257, Issue 7, 2011, Pages 3000-3006

  Shi, Weimei ^a,c   Chen, Qifeng ^b   Xu, Yao ^a   Wu, Dong ^a   Huo, Chunfang ^a  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b INSTITUTE OF CHEMISTRY   (China)

^c UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Electronic properties; First principles; Si N codoping

Indexed keywords

ATOMS; CALCULATIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; HOLE MOBILITY; IMAGE ENHANCEMENT; PHOTOCATALYSTS; SEMICONDUCTOR DOPING; SILICON; TITANIUM DIOXIDE; VALENCE BANDS;

DEFECT FORMATION ENERGIES; ELECTRON-HOLE RECOMBINATION; ENERGETIC AND ELECTRONIC PROPERTIES; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HIGH PHOTOCATALYTIC ACTIVITIES; PHOTOCATALYTIC PERFORMANCE; RECOMBINATION CENTERS;

SILICON COMPOUNDS;

EID: 79251598595     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2010.10.107     Document Type: Article

References (35)

1. R. Asahi, T. Morikawa, T. Ohwaki, K. Aoki, and Y. Taga Science 293 2001 269
2. K. Hashimoto, H. Irie, and A. Fujishima Jpn. J. Appl. Phys. 449 2005 8269
3. J.L. Gole, J.D. Stout, C. Burda, Y. Lou, and X. Chen J. Phys. Chem. B 108 2004 1230
4. W.C. Hung, S.H. Fu, J.J. Tseng, H. Chu, and T.H. Ko Chemosphere 66 2007 2142
5. T. Ohno, M. Akiyoshi, T. Umebayashi, K. Asia, T. Mitsui, and M. Matsumura Appl. Catal. A: Gen. 265 2004 115
6. H. Fujii, K. Inata, M. Ohtaki, K. Eguchi, and H. Arai J. Mater. Sci. 36 2001 527
7. H. Otaka, M. Kira, K. Yano, S. Ito, H. Mitekura, T. Kawata, and F. Matsui J. Photochem. Photobiol. A: Chem. 164 2004 67
8. H. Irie, Y. Watanabe, and K. Hashimoto J. Phys. Chem. B 107 2003 5483
9. T. Ihara, M. Miyoshi, Y. Iriyama, O. Matsumoto, and S. Sugihara Appl. Catal. B: Environ. 42 2003 403
10. K. Yang, Y. Dai, and B. Huang J. Phys. Chem. C 111 2007 12086
11. C.D. Valentin, G. Pacchioni, A. Selloni, S. Livraghi, and E. Giamello J. Phys. Chem. B 019 2005 11414
12. T. Lindgren, J.M. Mwabora, E. Avendano, J. Jonsson, A. Hoel, C. Granqvist, and S. Lindquist J. Phys. Chem. B 107 2003 5709
13. M. Zhang, L. Shi, S. Yuan, Y. Zhao, and J. Fang J. Colloid Interface Sci. 330 2009 113
14. M. Gärtner, V. Dremov, P. Müller, and H. Kisch Chem. Phys. Chem. 6 2005 714
15. R. Jin, Z. Wu, Y. Liu, B. Jiang, and H. Wang J. Hazard. Mater. 161 2009 42
16. X. Yan, J. He, D.G. Evans, X. Duan, and Y. Zhu Appl. Catal. B: Environ. 55 2005 243
17. K. Yang, Y. Dai, and B. Huang Chem. Phys. Lett. 456 2008 71
18. Y.D. Hou, X.C. Wang, L. Wu, X.F. Chen, Z.X. Ding, X.X. Wang, and X.Z. Fu Chemosphere 72 2008 414
19. H. Ozaki, S. Iwamoto, and M. Inoue Ind. Eng. Chem. Res. 47 2008 2287
20. H. Ozaki, S. Iwamoto, and M. Inoue Chem. Lett. 34 2005 1082
21. M. Segall, P. Lindan, M. Probert, C. Pickard, P. Hasnip, S. Clark, and M. Payne J. Phys.: Condens. Matter 14 2002 2717
22. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
23. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
24. J.A. White, and D.M. Bird Phys. Rev. B 50 1994 4954
25. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
26. D. Vanderbilt Phys. Rev. B 41 1990 7892
27. A. Fahmi, C. Minot, B. Silvi, and M. Causa Phys. Rev. B 47 1993 11717
28. P. Ritterskamp, A. Kuklya, M.-A. Wüstkamp, K. Kerpen, C. Weidenthaler, and M. Demuth Angew. Chem. Int. Ed. 46 2007 7770
29. R.D. Shannon Acta Crystalogr. 1976 751 A32
30. C. Stampfl, and C.G. Van de Walle Phys. Rev. B 59 1999 5521
31. M. Batzill, E.H. Morales, and U. Diebold Phys. Rev. Lett. 96 2006 026103
32. D. Valentin, G. Pacchioni, and A. Selloni Phys. Rev. B 70 2004 085116
33. M. Suzuki, Y. Hasegawa, and M. Aizawa J. Am. Ceram. Soc. 78 1995 83
34. J. Tang, and J. Ye Chem. Phys. Lett. 410 2005 104
35. K. Yang, Y. Dai, B. Huang, and S. Han J. Phys. Chem. B 110 2006 24011