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Using the first-principles plane-wave ultra-soft pseudo-potential method based on the density functional theory, the structures, electronic-structures and optical properties of pure anatase TiO2, N (Cu) doped TiO2, and N/Cu co-doped TiO2 crystal are studied by the local-spin density approximation plus Hubbard U method. It is shown that the lattice constants become larger because of the lattice distortion caused by doping. Impurity levels in the band gap of TiO2 are introduced by N and Cu doping, and the forbidden band width is correspondingly changed. For N doped TiO2, the reduction of the band gap is weak, while the N/Cu co-doped TiO2 band gap decreases remarkably. It leads to a red shift of visible absorption spectrum and enhances optical catalysis. The effect is useful for the practical application of photo-catalytic.
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Keywords:
- density functional theory /
- N/Cu co-doped /
- impurity level /
- optical catalysis
[1] Vayssieres L, Persson C, Guo J H 2011 Appl. Phys. Lett. 99 183101
[2] Peng L P, Xia Z C, Yang C Q 2012 Acta Phys. Sin. 61 127104 (in Chinese) [彭丽萍, 夏正才, 杨昌权 2012 61 127104]
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[8] Lu J B, Dai Y, Guo M, Yu L, Lai K R, Huang B B 2012 Appl. Phys. Lett. 100 102114
[9] Yang K S, Dai Y, Huang B B, Whangbo M H 2008 Chem. Mater. 20 6528
[10] Yang K S, Dai Y, Huang B B 2007 J. Phys. Chem. C 111 12086
[11] Umebayashi T, Tamaki T, Ttoh H 2002 Appl. Phys. Lett. 81 454
[12] Xu L 2010 Ph. D. Dissertation (Wuhan: Huazhong University of Science and Technology) p66 (in Chinese) [徐凌 2010 博士学位论文(武汉: 华中科技大学) 第66页]
[13] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. 38 166
[14] Yamamoto T, Katayama Y H 2001 Physica B 302-303 155
[15] Liu G, Li D H, Zhang R 2011 Chin. J. Struct. Chem. 30 1115
[16] Liu H L, Lu Z H, Yue L, Liu J, Gan Z H, Shu C, Zhang T, Shi J, Xiong R 2011 Appl. Surf. Sci. 257 9355
[17] Paola A D, Garcia-Lopez E, Ikeda S 2002 Catal. Today 75 87
[18] Burdett J K, Hughbandks T, Miller G J 1987 J. Am. Chem. Soc. 109 3639
[19] Ma Y F, Zhang J L, Tian B Z, Chen F, Wang L Z 2010 J. Hazard. Mater. 182 386
[20] Fuiishima A, Honda K 1972 Nature 238 37
[21] Xu J R, Wang Y, Zhu X F, Li P, Zhang L 2012 Acta Phys. Sin. 61 207103 (in Chinese) [徐金荣, 王影, 朱兴凤, 李平, 张莉 2012 61 207103]
[22] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[23] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[24] Georges A, Kotliar G, Krauth W 1996 Rev. Mod. Phys. 68 13
[25] Wu G H, Zheng S K, Liu L, Jia C J 2012 Acta Phys. Sin. 61 223101 (in Chinese) [吴国浩, 郑树凯, 刘磊, 贾长江 2012 61 223101]
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[1] Vayssieres L, Persson C, Guo J H 2011 Appl. Phys. Lett. 99 183101
[2] Peng L P, Xia Z C, Yang C Q 2012 Acta Phys. Sin. 61 127104 (in Chinese) [彭丽萍, 夏正才, 杨昌权 2012 61 127104]
[3] Wu D, Long M 2011 Surf. Coat. Technol. 206 1175
[4] Farbod M, Khademalrasool M 2011 Powder Technol. 214 344
[5] Huang J H, Wong M S 2011 Thin Solid Films 520 1379
[6] Yang K S, Dai Y, Huang B B, Han S H 2006 J. Phys. Chem. B 110 24011
[7] Lai Y K, Huang J Y, Zhang H F, Subramaniam V P, Tang Y X, Gong D G, Sundar L, Sun L, Chen Z, Lin C J 2010 J. Hazard. Mater. 184 855
[8] Lu J B, Dai Y, Guo M, Yu L, Lai K R, Huang B B 2012 Appl. Phys. Lett. 100 102114
[9] Yang K S, Dai Y, Huang B B, Whangbo M H 2008 Chem. Mater. 20 6528
[10] Yang K S, Dai Y, Huang B B 2007 J. Phys. Chem. C 111 12086
[11] Umebayashi T, Tamaki T, Ttoh H 2002 Appl. Phys. Lett. 81 454
[12] Xu L 2010 Ph. D. Dissertation (Wuhan: Huazhong University of Science and Technology) p66 (in Chinese) [徐凌 2010 博士学位论文(武汉: 华中科技大学) 第66页]
[13] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. 38 166
[14] Yamamoto T, Katayama Y H 2001 Physica B 302-303 155
[15] Liu G, Li D H, Zhang R 2011 Chin. J. Struct. Chem. 30 1115
[16] Liu H L, Lu Z H, Yue L, Liu J, Gan Z H, Shu C, Zhang T, Shi J, Xiong R 2011 Appl. Surf. Sci. 257 9355
[17] Paola A D, Garcia-Lopez E, Ikeda S 2002 Catal. Today 75 87
[18] Burdett J K, Hughbandks T, Miller G J 1987 J. Am. Chem. Soc. 109 3639
[19] Ma Y F, Zhang J L, Tian B Z, Chen F, Wang L Z 2010 J. Hazard. Mater. 182 386
[20] Fuiishima A, Honda K 1972 Nature 238 37
[21] Xu J R, Wang Y, Zhu X F, Li P, Zhang L 2012 Acta Phys. Sin. 61 207103 (in Chinese) [徐金荣, 王影, 朱兴凤, 李平, 张莉 2012 61 207103]
[22] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[23] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[24] Georges A, Kotliar G, Krauth W 1996 Rev. Mod. Phys. 68 13
[25] Wu G H, Zheng S K, Liu L, Jia C J 2012 Acta Phys. Sin. 61 223101 (in Chinese) [吴国浩, 郑树凯, 刘磊, 贾长江 2012 61 223101]
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