Energetic and electronic properties of p doping at the rutile TiO 2 (110) surface from first principles

Journal of Physical Chemistry C

Volumn 113, Issue 21, 2009, Pages 9423-9430

  Long, Run ^a   English, Niall J ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION SITE; BAND GAP NARROWING; BAND GAP REDUCTION; BAND GAPS; BAND TRANSITIONS; BAND-TO-BAND TRANSITION; CATION DOPING; CATIONIC STATE; DOPED SYSTEMS; FIRST-PRINCIPLE; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FORMATION ENERGIES; GAP STATE; GROWTH CONDITIONS; P-DOPING; PHOTOCATALYTIC ACTIVITIES; PHOTON TRANSITION; RICH CONDITIONS; RUTILE TIO; SURFACE OXYGEN VACANCIES; TI ATOMS; VISIBLE LIGHT REGION;

ATOMS; DENSITY FUNCTIONAL THEORY; DYES; ELECTRONIC PROPERTIES; ENERGY GAP; GAS ADSORPTION; OXIDE MINERALS; OXYGEN; OXYGEN VACANCIES; PHOSPHORUS; PHOTOCATALYSIS; TITANIUM OXIDES;

DOPING (ADDITIVES);

EID: 67649207277     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9016135     Document Type: Article

References (36)

1. Fujishim, A.; Honda, K. Nature 1972, 238, 37.
2. Diebold, U. Surf. Sci. Rep. 2003, 48, 53.
3. Asahi, R.; Morikawa, T.; Ohwaki, T.; Aoki, K.; Taga, Y. Science 2001, 293, 1457.
4. Sato, S. Chem. Phys. Lett. 1986, 123, 126.
5. Batzill, M.; Morales, E. H.; Diebold, U. Phys. Rev. Lett. 2006, 96, 026103.
6. Tashikawa, T.; Tojo, S.; Kawai, K.; Endo, M.; Fujitsuka, M.; Ohno, T.; Nishijima, K.; Miyamoto, Z.; Majima, T. J. Phys. Chem. B 2004, 108, 19299.
7. Barborini, E.; Conti, M A.; Kholmanov, I. N.; Miseri, P.; Podestá, A.; Milani, P.; Cepek, C.; Sakho, O.; Macovez, R.; Sancrotti, M. Adv. Mater. 2005, 17, 1842.
8. Ikeda, T.; Nomoto, T.; Eda, K.; Mizutani, Y.; Kato, H.; Kudo, A.; Oishi, H. J. Phys. Chem. C 2008, 112, 1167.
9. Bechstein, R.; Kitta, M.; Schütte, J.; Kühnle, A.; Onishi, H. J. Phys. Chem. C 2009, 113, 3277.
10. Ohno, T.; Mitsui, T.; Matsumura, M. Chem. Lett. 2003, 32, 364.
11. Ohno, T.; Akiyoshi, M.; Umebayashi, T.; Asai, K.; Mitsui, T.; Matsumura, M. Appl. Catal., A 2004, 265, 115.
12. Yu, J. C.; Ho, W.; Yu, J.; Yip, H.; Wong, P. K.; Zhao, J. Environ. Sci. Technol. 2005, 39, 1175.
13. Umebayashi, T.; Yamaki, T.; Itoh, H.; Asai, K. Appl. Phys. Lett. 2002, 81, 454.
14. Lin, L.; Lin, W.; Xie, J. L.; Zhu, Y. X.; Zhao, B. Y.; Xie, Y. C. Appl. Catal., B 2007, 75, 52.
15. Zheng, R. Y.; Lin, L.; Xie, J. L.; Zhu, Y. X.; Xie, Y. C. J. Phys. Chem. C 2008, 112, 15502.
16. Lin, L.; Lin, W.; Zhu, Y. X.; Zhao, B. Y.; Xie, Y. C. Chem. Lett. 2005, 34, 284.
17. Yu, J. C.; Zhang, L.; Zheng, Z.; Zhao, J. Chem. Mater. 2003, 15, 2280.
18. Henderson, M. A. Surf. Sci. 1996, 355, 1511.
19. Henderson, M. A.; Epling, W. S.; Pede, C. H. F.; Perkins, C. J. J. Phys. Chem. B 2003, 107, 534.
20. Henderson, M. A. Surf. Sci. Rep. 2002, 4, 6-5.
21. Bondarchuk, O.; Kim, Y. K.; White, J. M.; Kim, J.; Kay, B. D.; Dohnalek, Z. J. Phys. Chem. C 2007, 111, 11059.
22. Kresse, G.; Hafner, J. Phys. Rev.B 1994, 4, 9-14251.
23. Kresse, G.; Furthermuller, J. Phys. Rev.B 1996, 54, 11169.
24. Perdew, J. P.; Burk, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
25. Perdew, J. P.; Wang, Y. Phys. Rev.B 1992, 45, 13244.
26. Monkhorst, H. J.; Pack, J. D. Phys. Rev.B 1976, 13, 5188.
27. Thompsom, S. J.; Lewis, S. P. Phys. Rev.B 2006, 73, 073403.
28. Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J. W., Jr.; Smith, J. V. J. Am. Chem. Soc. 1987, 109, 3639.
29. Jin, H.; Dai, Y.; Wei, W.; Huang, B. B. J. Phys. D: Appl. Phys. 2008, 42, 195411.
30. Bredow, T.; Giordano, L.; Cinquini, F.; Pacchioni, G. Phys. Rev. B 2004, 70, 035419.
31. Bondarchuk, O.; Kim, Y. K.; White, J. M.; Kim, J. B.; Kay, D.; Dohnalek, Z. J. Phys. Chem. C 2007, 111, 11059.
32. Lindsay, R.; Wander, A.; Ernst, A.; Montanari, B.; Thornton, G.; Harrison, N. M. Phys. Rev. Lett. 2005, 94, 246102.
33. Wall, C. G. V.; Neugebauer, J. J. Appl. Phys. 2004, 95, 3851.
34. http://www.webelements.com/.
35. Davidson, E. R. Methods in Computational Molecular Physics; Diercksen, G. H. F., Ed.; Reidel, Dordrecht, 1983.
36. Wilson, S. NATO Advanced Study Institute, Series C; Plenum: New York, 1983; Vol. 113, p 95.