Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation

Journal of Solid State Chemistry

Volumn 184, Issue 8, 2011, Pages 1983-1988

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

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c INSTITUTE OF CHEMISTRY   (China)

Author keywords

Dopants; Energetic and electronic properties; First principles; Photoactivity; TiO2

Indexed keywords

ANATASE TIO; DOPING LEVELS; ENERGETIC AND ELECTRONIC PROPERTIES; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; LARGE DISPERSION; PHOTOACTIVITY; PHOTOGENERATED CARRIERS; SI-DOPING; SILICON CONCENTRATION; THEORETICAL CALCULATIONS; TIO; TIO2;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ENERGY GAP; SILICON;

TITANIUM DIOXIDE;

EID: 79960699280     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2011.05.056     Document Type: Article

References (37)

1. R. Asahi, T. Morikawa, T. Ohwaki, K. Aoki, and Y. Taga Science 293 2001 269 271
2. K. Hashimoto, H. Irie, and A. Fujishima Jpn. J. Appl. Phys. 44 2005 8269 8285
3. W.C. Hung, S.H. Fu, J.J. Tseng, H. Chu, and T.H. Ko Chemosphere 66 2007 2142 2151
4. T. Ohno, M. Akiyoshi, T. Umebayashi, K. Asia, T. Mitsui, and M. Matsumura Appl. Catal. A: Gen. 265 2004 115 121
5. H. Fujii, K. Inata, M. Ohtaki, K. Eguchi, and H. Arai J. Mater. Sci. 36 2001 527 532
6. H. Otaka, M. Kira, K. Yano, S. Ito, H. Mitekura, T. Kawata, and F. Matsui J. Photochem. Photobiol A: Chem. 164 2004 67 73
7. V. Subramanian, E.E. Wolf, and P.V. Kamat Langmuir 19 2003 469 474
8. H. Irie, Y. Watanabe, and K. Hashimoto J. Phys. Chem. B 107 2003 5483 5486
9. K. Yang, Y. Dai, and B. Huang J. Phys. Chem. C 111 2007 12086 12090
10. S.U.M. Khan, M. Al-Shahry, and W.B. Ingler Jr Science 297 2002 2243 2245
11. T. Umebayashi, T. Yamaki, and S. Tanaka Chem. Lett. 32 2003 330 331
12. W. Zhao, W. Ma, C. Chen, J. Zhao, and Z. Shuai J. Am. Chem. Soc. 126 2004 4782 4783
13. D. Li, H. Haneda, and S. Hishita Chem. Mater. 17 2005 2596 2602
14. Seung-Se Seung-Min Oh, Ji-Eun Kim, Takamasa Lee, Ishigaki, and Dong-Wha Park Thin Solid Film 435 2003 252 258
15. R. Jin, Z. Wu, Y. Liu, B. Jiang, and H. Wang J. Hazard. Mater. 161 2009 42 48
16. P. Periyat, K.V. Baiju, P. Mukudan, P.K. Pillai, and K.G.K. Warrier Appl. Catal. A: Gen. 349 2008 13 19
17. Y. Zhang, X. Li, D. Chen, N. Ma, X. Hua, and H. Wang Scr. Mater. 60 2009 543 546
18. Y. Gai, J. Li, S.S. Li, J.B. Xia, and S.H. Wei Phys. Rev. Lett. 102 14 2009 036402
19. R. Long, and Niall J. English Chem. Mater. 22 2010 1616 1623
20. R. Long, and Niall J. English Appl. Phys. Lett. 94 1-3 2009 132102
21. K. Yang, Y. Dai, and B. Huang Chem. Phys. Lett. 456 2008 71 75
22. R. Long, Y. Dai, M. Guo, and B. Huang Phys. Chem. Chem. Phys. 11 2009 8165 8170
23. G. Calleja, D.P. Serrano, R. Sanz, and P. Pizarro Micropor. Mesopor. Mater. 111 2008 429 440
24. M. Segall, P. Lindan, M. Probert, C. Pickard, P. Hasnip, S. Clark, and M. Payne J. Phys.: Condens. Matt. 14 2002 2717 2743
25. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
26. D. Vanderbilt Phys. Rev. B 41 1990 7892 7895
27. J.K. Burdett, T. Hughbandks, G.J. Miller, J.W. Richardson, and J.V. Smith J. Am. Chem. Soc. 109 1987 3639 3646
28. S.D. Mo, and W.Y. Ching Phys. Rev. B 51 1995 13023 13032
29. R.D. Shannon Acta Cryst. A32 1976 751 767
30. C. Fu, T. Li, J. Qi, J. Pan, S. Chen, and C. Cheng Chem. Phys. Lett. 494 2010 117 122
31. F. Tian, and C. Liu J. Phys. Chem. B 110 2006 17866 17871
32. C.G.V.D. Walle, and J. Neugebauer J. Appl. Phys. 95 2004 3851 3879
33. R. Asahi, Y. Taga, W. Mannstadt, and A.J. Freeman Phys. Rev. B 61 2000 7459 7465
34. O.K. Khaselev, and J.A. Turner Science 280 1998 425 427
35. C. Stampfl, and C.G. Van de Walle Phys. Rev. B 59 1999 5521 5535
36. H. Ozaki, S. Iwamoto, and M. Inoue Ind. Eng. Chem. Res. 47 2008 2287 2293
37. W. Shi, Q. Chen, Y. Xu, D. Wu, and C. Huo Appl. Surf. Sci. 257 2011 3000 3006