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According to the plane wave ultra-soft pseudo potential technique of density function theory, we perform the first-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2 with different Nd concentrations, along with those of pure anatase TiO2. The calculation results show that, within the concentration range of Nd set by this article, with the doping concentration decreasing, the band gap becomes narrow, and the absorption spectrum is red shifted more considerably. The experimental results are in accordance with the calculation results.
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Keywords:
- heavily Nd-doped /
- anatase TiO2 /
- red shift /
- first principle
[1] Fujishima A, Honda K 1972 Nature 37 238
[2] Yang K S, Dai Y, Huang B B 2009 Chem. Phys. Chem. 10 2327
[3] Choi W, Termin A, Hoffmann M R 1994 J. Phys. Chem. 98 13669
[4] Mao L Q, Li Q L, Zhang Z J 2007 Sol. Energy 81 1280
[5] Ashai R, Morikawa T, Ohwaki T, Aoki O K, Taga Y 2001 Science 293 269
[6] Jing L Q, Sun X J, Shang J 2003 Sol. Energy Mater. Sol. Cells 79 133
[7] Banfied J F, Veblen D R 1999 Am. Mineral. 77 545
[8] Xu A W, Gao Y, Liu H Q 2002 J. Catal. 207 151
[9] Wang C, Ao Y H, Wang P F, Hou J, Qian J 2010 Appl. Surf. Sci. 257 227
[10] Yang K S, Dai Y, Huang B B 2007 Phys. Rev. B 76 195201
[11] Brik M G, Sildos I, Kiisk V 2010 Physica B 405 2450
[12] Yang K S, Dai Y, Huang B B, Whangbo M H 2009 J. Phys. Chem. C 113 2624
[13] Hou T H 2006 Ph. D. Dissertation (Chengdu: Sichuan University) pp51--52 (in Chinese) [侯廷红 2006 博士学位论文(成都:四川大学) 第51---52页]
[14] Václav Š, Snejana B, Nataliya M 2009 Mater. Chem. Phys. 114 217
[15] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[16] Segal M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J 2002 J. Phys.: Condens. Matter 14 2717
[17] Perdew J P, Burke K, Emzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Vanderbilt D 1990 Phys. Rev. B 41 7892
[19] Sato K, Akai H, Maruyama Y, Minamisono T, Matsuta K, Fukuda M, Mihara M 1999 Hyperfine Interact. 56 145
[20] Sorescu M, Diamandescu L, Tarabsanu M D, Teodorescu V S 2004 J. Mat. Sci. 39 675
[21] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 25604
[22] Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi'an Jiaotong University Press) p98, 123 (in Chinese) [刘恩科, 朱秉升, 罗晋生 1998 半导体物理 (西安: 西安交通大学出版社) 第98和123页]
[23] Pires R G, Dickstein R M, Titcomb S L 1990 Cryogenics 30 1064
[24] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 物理学报 57 5828]
[25] Zhang Y, Tang C Q, Dai J 2005 Acta Phys. Sin. 54 323 (in Chinese) [张勇, 唐超群, 戴君 2005 物理学报 54 323]
[26] John P P, Mel L 1983 Phys. Rev. Lett. 51 1884
[27] Zhang F C, Deng Z H, Yan J F, Yun J N, Zhang Z Y 2005 Electron Components Mater. 24 4 (in Chinese) [张富春, 邓周虎, 阎军锋, 允江妮, 张志勇 2005 电子元件与材料 24 4]
[28] Hossain F M, Sheppard L, Nowotny J, Murch G E 2008 J. Phys. Chem. Solids 69 182
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[1] Fujishima A, Honda K 1972 Nature 37 238
[2] Yang K S, Dai Y, Huang B B 2009 Chem. Phys. Chem. 10 2327
[3] Choi W, Termin A, Hoffmann M R 1994 J. Phys. Chem. 98 13669
[4] Mao L Q, Li Q L, Zhang Z J 2007 Sol. Energy 81 1280
[5] Ashai R, Morikawa T, Ohwaki T, Aoki O K, Taga Y 2001 Science 293 269
[6] Jing L Q, Sun X J, Shang J 2003 Sol. Energy Mater. Sol. Cells 79 133
[7] Banfied J F, Veblen D R 1999 Am. Mineral. 77 545
[8] Xu A W, Gao Y, Liu H Q 2002 J. Catal. 207 151
[9] Wang C, Ao Y H, Wang P F, Hou J, Qian J 2010 Appl. Surf. Sci. 257 227
[10] Yang K S, Dai Y, Huang B B 2007 Phys. Rev. B 76 195201
[11] Brik M G, Sildos I, Kiisk V 2010 Physica B 405 2450
[12] Yang K S, Dai Y, Huang B B, Whangbo M H 2009 J. Phys. Chem. C 113 2624
[13] Hou T H 2006 Ph. D. Dissertation (Chengdu: Sichuan University) pp51--52 (in Chinese) [侯廷红 2006 博士学位论文(成都:四川大学) 第51---52页]
[14] Václav Š, Snejana B, Nataliya M 2009 Mater. Chem. Phys. 114 217
[15] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[16] Segal M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J 2002 J. Phys.: Condens. Matter 14 2717
[17] Perdew J P, Burke K, Emzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Vanderbilt D 1990 Phys. Rev. B 41 7892
[19] Sato K, Akai H, Maruyama Y, Minamisono T, Matsuta K, Fukuda M, Mihara M 1999 Hyperfine Interact. 56 145
[20] Sorescu M, Diamandescu L, Tarabsanu M D, Teodorescu V S 2004 J. Mat. Sci. 39 675
[21] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 25604
[22] Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi'an Jiaotong University Press) p98, 123 (in Chinese) [刘恩科, 朱秉升, 罗晋生 1998 半导体物理 (西安: 西安交通大学出版社) 第98和123页]
[23] Pires R G, Dickstein R M, Titcomb S L 1990 Cryogenics 30 1064
[24] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 物理学报 57 5828]
[25] Zhang Y, Tang C Q, Dai J 2005 Acta Phys. Sin. 54 323 (in Chinese) [张勇, 唐超群, 戴君 2005 物理学报 54 323]
[26] John P P, Mel L 1983 Phys. Rev. Lett. 51 1884
[27] Zhang F C, Deng Z H, Yan J F, Yun J N, Zhang Z Y 2005 Electron Components Mater. 24 4 (in Chinese) [张富春, 邓周虎, 阎军锋, 允江妮, 张志勇 2005 电子元件与材料 24 4]
[28] Hossain F M, Sheppard L, Nowotny J, Murch G E 2008 J. Phys. Chem. Solids 69 182
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