Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study

Journal of Alloys and Compounds

Volumn 551, Issue , 2013, Pages 118-124

  Song, Kenan ^a   Han, Xiaoping ^a   Shao, Guosheng ^a  

^a UNIVERSITY OF BOLTON   (United Kingdom)

Author keywords

4d transition metals; DFT; Optical absorption; Redshift; TiO2

Indexed keywords

DFT; DOPED STRUCTURES; DOPING EFFECTS; EXCHANGE-CORRELATION FUNCTIONALS; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES STUDY; FORBIDDEN GAPS; GAP STATE; HUBBARD; IMPURITY CONCENTRATION; IMPURITY INCORPORATION; INTERMEDIATE BANDS; LATTICE SITES; LONG WAVELENGTH; MULTIPHOTON EXCITATION; NON-LOCAL EFFECT; OPTICAL ABSORPTION EDGE; P-TYPE DOPANT; PHOTO-CATALYTIC; PHOTOVOLTAIC; RED SHIFT; RUTILE TIO; SOLAR IRRADIANCES; STEPPING STONE; TIO; TRANSITION METAL ELEMENTS; VALENCE ELECTRON;

CATALYSIS; CURVE FITTING; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; OXIDE MINERALS; RHODIUM; TITANIUM DIOXIDE; TRANSITION METALS; ZIRCONIUM;

DOPING (ADDITIVES);

EID: 84869875136     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2012.09.077     Document Type: Article

References (71)

1. M. Ni, M.K.H. Leung, D.Y.C. Leung, and K. Sumathy Renew. Sustain. Energy Rev. 11 2007 401 425
2. C. Longo, A.F. Nogueira, M.A. De Paoli, and H. Cachet J. Phys. Chem. B 106 2002 5925 5930
3. S. Ikezawa, H. Homyara, T. Kubota, R. Suzuki, S. Koh, F. Mutuga, T. Yoshioka, A. Nishiwaki, Y. Ninomiya, M. Takahashi, K. Baba, K. Kida, T. Hara, and T. Famakinwa Thin Solid Films 386 2001 173 176
4. A. Bard, and M. Fox Acc. Chem. Res. 28 1995 141 145
5. S.U.M. Khan, M. Al-Shahry, and W.B. Ingler Jr. Science 27 2002 2243 2245
6. A.J. Cowan, J. Tang, W. Leng, J.R. Durrant, and D.R. Klug J. Phys. Chem. C 114 2010 4208 4214
7. R. Asahi, T. Morikawa, T. Ohwaki, K. Aoki, and Y. Taga Science 293 2001 269 271
8. S. Sakthivel, and H. Kisch Angew. Chem. Int. Ed. 42 2003 4908 4911
9. J. Yu, W. Ho, Z. Jiang, and L. Zhang Chem. Mater. 14 2002 3808 3816
10. T. Umebayshi, T. Yamaki, S. Yamamoto, A. Miyashita, S. Tanaka, T. Sumita, and K. Asai J. Appl. Phys. 93 2003 5156 5160
11. H. Irie, Y. Watanabe, and K. Hashimoto J. Phys. Chem. B 107 2003 5483 5486
12. S. Sato Chem. Phys. Lett. 123 1986 126 128
13. S. Sakthivel, M. Janczarek, and H. Kisch J. Phys. Chem. B 108 2004 19384 19387
14. O. Diwald, T.L. Thompshon, T. Zubkov, E.G. Goralski, S.D. Walck, and J.T. Yates J. Phys. Chem. B 108 2004 6004 6008
15. M. Miyauchi, A. Ikezawa, H. Tobimatsu, H. Irie, and K. Hashimoto Phys. Chem. Chem. Phys. 6 2004 865 870
16. J.L. Gole, J.D. Stout, C. Burda, Y. Lou, and X. Chen J. Phys. Chem. B 108 2004 1230 1240
17. T. Lindgren, J.M. Mwabora, E. Avendano, J. Jonsson, A. Hoel, C.G. Granqvist, and S.E. Lindquist J. Phys. Chem. B 107 2003 5709 5716
18. S. Sakthivel, and H. Kisch Chem. Phys. Chem. 4 2003 487 490
19. H. Irie, S. Washizuka, N. Yoshino, and K. Hashimoto Chem. Commun. 11 2003 1298 1299
20. J.Y. Lee, J. Park, and J.H. Cho Appl. Phys. Lett. 87 2005 011904
21. X. Han, and G. Shao J. Phys. Chem. C 115 2011 8274 8282
22. N.C. Saha, and H.G. Tompkina J. Appl. Phys. 72 1992 3072 3079
23. T. Morikawa, R. Asahi, T. Ohwaki, A. Aoki, and Y. Taga Jpn. J. Appl. Phys. 40 2001 L561 L563
24. S.N. Subbarao, Y.H. Yun, R. Kershaw, K. Dwinghta, and A. Wold Inorg. Chem. 18 1979 488 492
25. A. Hattori, M. Yamamoto, H. Tada, and S. Ito Chem. Lett. 27 1998 707 708
26. T. Yamaki, T. Sumita, and S. Yamamoto J. Mater. Sci. Lett. 21 2002 33 35
27. K. Yang, Y. Dai, and B. Huang J. Phys. Chem. C 111 2007 18985 18994
28. D.R. Zhang, and Y.S. Kang Solid State Phen. 121-123 2007 41 44
29. D. Dvoranova, V. Brezova, M. Mazur, and M.A. Malati Appl. Catal. B 37 2002 91 105
30. L. Yong, P.F. Fu, X.G. Dai, and Z.W. Du Prog. Chem. 16 2004 738 746
31. W. Choi, A. Termin, and M.R. Hoffmann J. Phys. Chem. 98 1994 13669 13679
32. G. Shao J. Phys. Chem. C 112 2008 18677 18685
33. M. Anpo, and M. Takeuchi J. Catal. 216 2003 505 516
34. L.A. Errico, M. Renteria, and M. Weissmann Phys. Rev. B 72 2005 184425
35. D. Mardare, V. Nica, C.M. Teodorescu, and D. Macovarei Surf. Sci. 601 2007 4479 4483
36. L.C.K. Liau, and C.C. Lin Appl. Surf. Sci. 253 2007 8798 8801
37. K.J. Kim, Y.R. Park, J.H. Lee, S.L. Choi, H.J. Lee, C.S. Kim, and J.Y. Park J. Magn. Magn. Mater. 316 2007 e215 e218
38. G. Shao J. Phys. Chem. C 113 2009 6800 6808
39. M.J. Pawar, and V.B. Nimbalkar Res. J. Chem. Sci. 2 2012 32 37
40. S.D. Sharma, K.K. Saini, C. Kant, C.P. Sharma, and S.C. Jain Appl. Catal. B: Environ. 84 2008 233 240
41. M.S. Nahar, K. Hasegawa, S. Kagaya, and S. Kuroda Sci. Tech. Adv. Mater. 8 2007 286 291
42. M.A. Barakat, H. Schaeffer, G. Hayes, and S. Ismat-Shah Appl. Catal. B: Environ. 52 2004 23 32
43. M. Sahu, and P. Biswas Nanoscale Res. Lett. 6 2011 441
44. X. Xia, L. Lu, A.S. Walton, M. Ward, X. Han, R. Brydson, J. Luo, and G. Shao Acta Mater. 60 2012 1974 1985
45. Q. Deng, X. Xia, M. Guo, Y. Gao, and G. Shao Mater. Lett. 65 2011 2051 2054
46. G. Shao, Q. Deng, L. Wan, M. Guo, X. Xia, and Y. Gao J. Nanosci. Nanotechnol. 10 2010 7092 7096
47. L. Wan, Y. Gao, X. Xia, Q. Deng, and G. Shao Mater. Res. Bull. 46 2011 442 446
48. X. Niu, S. Li, H. Chu, and J. Zhou J. Rare Earths 29 2011 225 229
49. Y. Murata, S. Fukuta, S. Ishikawa, and S. Yokoyama Sol. Energy Mater. Sol. Cells 62 2000 157 165
50. S.X. Zhang, D.C. Kundaliya, W. Yu, S. Dhar, S.Y. Young, L.G. Salamanca-Riba, S.B. Ogale, R.D. Vispute, and T. Venkatesan J. Appl. Phys. 102 2007 013701
51. X. Yu, T. Hou, X. Sun, and Y. Li Chem. Phys. Chem. 13 2012 1115
52. R. Niishiro, R. Konta, H. Kato, W.J. Chun, K. Asakura, and A. Kudo J. Phys. Chem. C 111 2007 17420 17426
53. S.C. Kim, M.C. Heo, and S.H. Hahn J. Kor. Phys. Soc. 47 2005 700 704
54. H. Chao, Y. Yun, H. Xingfang, and A. Larbot J. Eur. Ceram. Soc. 23 2003 1457 1464
55. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, and M.C.Z. Payne Kristallographie 220 2005 567 570
56. Z. Wu, and R.E. Cohen Phys. Rev. B 73 2006 235116
57. J.P. Perdew, K. Burke, and E. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
58. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 16 1977 1748 1749
59. M. Long, L. Tang, D. Wang, Y. Li, and Z. Shuai ACS Nano 5 2011 2593 2600
60. D.C. Cronemeyer Phys. Rev. 87 1952 876 886
61. S. Samson, and C.G. Fonstad J. Appl. Phys. 44 1973 4618 4621
62. Z.M. Jarzebski, and J.P. Marton J. Electrochem. Soc. 123 1976 199C 205C
63. M. Hiramatsu, K. Imaeda, N. Horio, and M. Nawata J. Vac. Sci. Technol. A 16 1998 669 673
64. S.C. Abrahams, and J.L. Bernstein J. Chem. Phys. 55 1971 3206 3211
65. Y. Furubayashi, T. Hitosugi, Y. Yamnmoto, K. Inaba, G. Kinoda, Y. Hirose, T. Shimada, and T. Hasegawa Appl. Phys. Lett. 86 2005 252101
66. J.K. Burdett, T. Hughbanks, G.J. Miller, J.W. Richardson Jr., and J.V. Smith J. Am. Chem. Soc. 109 1987 3639 3646
67. M. Nolan, and G.W. Watson J. Chem. Phys. 125 2006 144701
68. D.O. Scanlon, A. Walsh, B.J. Morgan, M. Nolan, J. Fearon, and G.W. Watson J. Phys. Chem. C 111 2007 7971 7979
69. D.O. Scanlon, B.J. Morgan, G.W. Watson, and A. Walsh Phys. Rev. Lett. 103 2009 096405
70. S. Lany, and A. Zunger Phys. Rev. B 80 2009 085202
71. B.J. Morgan, D.O. Scanlon, and G.W. Watson J. Mater. Chem. 19 2009 5175 5178