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We have performed first-principle calculations of electronic band structure of C-doped anatase TiO2, and explained some experimental phenormena of C-doped TiO2s absorption spectrum. The results indicated that the band gap broaders and some new bands appears in the band gap. These new bands result from C 2p orbitals, they are separated, and their existance explains the visible light response. The electrons in the valence band can be excited to the new states and subsequently excited to the conduction band, leading to existence of two absorption edges. Theoretical result are in agreement with the experimental result.
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Keywords:
- C-doped /
- anatase TiO2 /
- energy band structure /
- absorption spectrum
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[5] ［5］Wang P, Gratzel M 2003 Nat. Mater.21 402
[6] ［6］Ding Y W, Fan C Z 2001 Modern Chem. Industr. 21 18 (in Chinese) ［丁延伟、范崇政 2001 现代化工 21 18］
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[8] ［8］Moon S C, Mametsuka H 2000 Catal. Today 58 125
[9] ［9］Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y 2001 Science 69 293
[10] ］Yamaki T, Umebayashi T, Sumita T, Yamamoto S, Maekawa M, Kawasuso A, Itoh H 2003 Phys. Rev. B 206 254
[11] ］Li D, Haneda H, Hishita S 2005 J. Fluor. Chem. 126 69
[12] ］Umebayashi T, Yamaki T, Itoh H 2002 Appl. Phys. Lett. 81454
[13] ］Umebayashi T, Yamaki T, Yamamoto S 2003 J.Appl. Phys. 93 515
[14] ］Umebayashi T, Yamaki T, Tanaka S 2003 Chem. Lett. 32 330
[15] ］Ohno T, Mitsui T, Matsumura M 2003 Chem. Lett. 32 364
[16] ］Khan S U M, Al-Shahry M, Ingler W B 2002 Science 297 2243
[17] ］Irie H, Watanabe Y, Hashimoto K 2003 Chem. Lett. 32 772
[18] ］Sakthivel S, Kisch H 2003 Angew. Chem. Int. Ed. 42 4908
[19] ］Li Y Z, Huang D S, Lee N H 2005 Chem.Phys. Lett. 404 25
[20] ］Sato K, Akai H, Maruyama Y, Minamisono T, Matsuta K, Fukuda M, Mihara M 1999 Hyperfine Interact. 56 145
[21] ］Burdett J K, Hughbanks T, Miller G J, Richardson J W, Smith J V 1987 J. Am. Chem. Soc. 109 3639
[22] ］Zhang Y, Tang C Q , Dai J 2005 Acta Phys. Sin. 54 323 (in Chinese) ［张勇、唐超群、戴君 2005 54 323］
[23] ］Xu L, Tang C Q , Ma X G, Tang D H, Dai L 2007 Acta Phys. Sin. 56 1048 (in Chinese) ［徐凌、唐超群、马新国、唐代海、戴磊 2007 56 1048］
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[1] ［1］Yan M F, Rhodes W W 1981 In: Grain Boundaries in Semiconductors edited by Leamy H J, Pike G E, Seager C H (New York: North-Holland)
[2] ［2］Reintjes J, Schultz M B 1968 J. Appl. Phys. 39 5254
[3] ［3］Goodenough J B, Longo J M 1970 In: Landolt-Bornstein Tabellen. ch3 (Berlin: Springer-Verlag)
[4] ［4］Byrne J A, Eggins B R, Brown N M D 1998 Appl. Cataly. B: Environ. 17 25
[5] ［5］Wang P, Gratzel M 2003 Nat. Mater.21 402
[6] ［6］Ding Y W, Fan C Z 2001 Modern Chem. Industr. 21 18 (in Chinese) ［丁延伟、范崇政 2001 现代化工 21 18］
[7] ［7］Fujishima A, Honda K 1972 Nature 238 37
[8] ［8］Moon S C, Mametsuka H 2000 Catal. Today 58 125
[9] ［9］Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y 2001 Science 69 293
[10] ］Yamaki T, Umebayashi T, Sumita T, Yamamoto S, Maekawa M, Kawasuso A, Itoh H 2003 Phys. Rev. B 206 254
[11] ］Li D, Haneda H, Hishita S 2005 J. Fluor. Chem. 126 69
[12] ］Umebayashi T, Yamaki T, Itoh H 2002 Appl. Phys. Lett. 81454
[13] ］Umebayashi T, Yamaki T, Yamamoto S 2003 J.Appl. Phys. 93 515
[14] ］Umebayashi T, Yamaki T, Tanaka S 2003 Chem. Lett. 32 330
[15] ］Ohno T, Mitsui T, Matsumura M 2003 Chem. Lett. 32 364
[16] ］Khan S U M, Al-Shahry M, Ingler W B 2002 Science 297 2243
[17] ］Irie H, Watanabe Y, Hashimoto K 2003 Chem. Lett. 32 772
[18] ］Sakthivel S, Kisch H 2003 Angew. Chem. Int. Ed. 42 4908
[19] ］Li Y Z, Huang D S, Lee N H 2005 Chem.Phys. Lett. 404 25
[20] ］Sato K, Akai H, Maruyama Y, Minamisono T, Matsuta K, Fukuda M, Mihara M 1999 Hyperfine Interact. 56 145
[21] ］Burdett J K, Hughbanks T, Miller G J, Richardson J W, Smith J V 1987 J. Am. Chem. Soc. 109 3639
[22] ］Zhang Y, Tang C Q , Dai J 2005 Acta Phys. Sin. 54 323 (in Chinese) ［张勇、唐超群、戴君 2005 54 323］
[23] ］Xu L, Tang C Q , Ma X G, Tang D H, Dai L 2007 Acta Phys. Sin. 56 1048 (in Chinese) ［徐凌、唐超群、马新国、唐代海、戴磊 2007 56 1048］
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