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First-principles study on W-S co-doped anatase titanium dioxide

Wu Guo-Hao Zheng Shu-Kai Liu Lei Jia Chang-Jiang

First-principles study on W-S co-doped anatase titanium dioxide

Wu Guo-Hao, Zheng Shu-Kai, Liu Lei, Jia Chang-Jiang
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  • The electronic structures and optical properties of pure anatase TiO2, W doped, S doped and W-S co-doped anatase TiO2 are calculated using the plane-wave ultra-soft pseudo-potential (PWPP) method based on the density functional theory. The results indicate that the lattice is distorted and the lattice constant is enlarged due to doping. The doping also introduces impurity energy levels into the forbidden band. For the S-doped TiO2, its forbidden band width decreases and the introduction of impurity energy levels result in the red shift of the absorption band edge, but for the W-doped and W-S co-doped anatase TiO2, their obviously increased forbidden band gaps result in the blue shifts of the absorption spectra.
    • Funds: Project supported by the Scientific Research Foundation of Hebei University (Grant No. 2007-110), and the Scientific Research Foundation of the Education Department of Hebei Province, China (Grant No. Z2010119).
    [1]

    Vayssieres L, Persson C, Guo J H 2011 Appl. Phys. Lett. 99 183101

    [2]

    Huang J H, Wong M S 2011 Thin Solid Films 520 1379

    [3]

    Peng L P, Xia Z C, Yang C Q 2012Acta Phys. Sin. 61 127104 (in Chinese) [彭丽萍, 夏正才, 杨昌权 2012 物理学报 61 127104]

    [4]

    Farbod M, Khademalrasool M 2011 Powder Technol. 214 344

    [5]

    Wu D, Long M 2011 Surf. Coat. Technol. 206 1175

    [6]

    Zhang Z Z, Hou Q Y, Li C 2012 Acta Phys. Sin. 61 117102 (in Chinese) [张振铎, 侯清玉, 李聪 2012 物理学报 61 117102]

    [7]

    Cheng X, Yu X, Xing Z, Wan J 2012 Energy Procedia 16 598

    [8]

    Xin Y J, Liu H L, Han L 2011 J. Mater. Sci. 46 7822

    [9]

    Umebayashi T, Tamaki T, Ttoh H 2002 Appl. Phys. Lett. 81 454

    [10]

    Qin B H 2005 J. Yunnan University (Nat. and Sci.) 21 958 (in Chinese) [秦邦宏 2005 云南大学学报 (自然科学版) 21 958

    [11]

    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]

    [12]

    Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part2 38 166

    [13]

    Yamamoto T, Katayama Y H 2001 Physics B 302 155

    [14]

    Hu Z G, Duan M Y, Xu M, Zhou X, Chen Q Y, Dong C J, Linghu R F 2009 Acta Phys. Sin. 58 1166(in Chinese) [胡志刚, 段满益, 徐明, 周勋, 陈青云, 董成军, 令狐荣锋 2009 物理学报 58 11166]

    [15]

    Wu K P, Gu S L, Zhu S M 2008 Semicond. Technol. 33 347 (in Chinese) [吴孔平, 顾书林, 朱顺明 2008 半导体技术 33 347]

    [16]

    Chen D M, Xu G, Miao L 2010 J. Appl. Phys. 107 063707

    [17]

    Liu Y, Wang S, Wang T, Xu Z L, Chen W X, Jiang J, Wei J H 2010Chinese Journal of Catalysis 31 485 (in Chinese) [刘阳, 王晟, 王騊, 许章炼, 陈文兴, 蒋 杰, 韦坚红 2010 催化学报 31 485]

    [18]

    Sheng X C 2002 The spectrum and optical property of semiconductor (2nd Ed.) (Beijing: Science Press) p7 (in Chinese) [沈学础 2002 半导体光谱和光学性质(第2版) (北京: 科学出版社) 第7页]

    [19]

    Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys.Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张瑾 2008 物理学报 57 3760]

    [20]

    Umebayashi T, Yamaki T, Tanaka S 2003 Chem. Lett. 32 330

  • [1]

    Vayssieres L, Persson C, Guo J H 2011 Appl. Phys. Lett. 99 183101

    [2]

    Huang J H, Wong M S 2011 Thin Solid Films 520 1379

    [3]

    Peng L P, Xia Z C, Yang C Q 2012Acta Phys. Sin. 61 127104 (in Chinese) [彭丽萍, 夏正才, 杨昌权 2012 物理学报 61 127104]

    [4]

    Farbod M, Khademalrasool M 2011 Powder Technol. 214 344

    [5]

    Wu D, Long M 2011 Surf. Coat. Technol. 206 1175

    [6]

    Zhang Z Z, Hou Q Y, Li C 2012 Acta Phys. Sin. 61 117102 (in Chinese) [张振铎, 侯清玉, 李聪 2012 物理学报 61 117102]

    [7]

    Cheng X, Yu X, Xing Z, Wan J 2012 Energy Procedia 16 598

    [8]

    Xin Y J, Liu H L, Han L 2011 J. Mater. Sci. 46 7822

    [9]

    Umebayashi T, Tamaki T, Ttoh H 2002 Appl. Phys. Lett. 81 454

    [10]

    Qin B H 2005 J. Yunnan University (Nat. and Sci.) 21 958 (in Chinese) [秦邦宏 2005 云南大学学报 (自然科学版) 21 958

    [11]

    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]

    [12]

    Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part2 38 166

    [13]

    Yamamoto T, Katayama Y H 2001 Physics B 302 155

    [14]

    Hu Z G, Duan M Y, Xu M, Zhou X, Chen Q Y, Dong C J, Linghu R F 2009 Acta Phys. Sin. 58 1166(in Chinese) [胡志刚, 段满益, 徐明, 周勋, 陈青云, 董成军, 令狐荣锋 2009 物理学报 58 11166]

    [15]

    Wu K P, Gu S L, Zhu S M 2008 Semicond. Technol. 33 347 (in Chinese) [吴孔平, 顾书林, 朱顺明 2008 半导体技术 33 347]

    [16]

    Chen D M, Xu G, Miao L 2010 J. Appl. Phys. 107 063707

    [17]

    Liu Y, Wang S, Wang T, Xu Z L, Chen W X, Jiang J, Wei J H 2010Chinese Journal of Catalysis 31 485 (in Chinese) [刘阳, 王晟, 王騊, 许章炼, 陈文兴, 蒋 杰, 韦坚红 2010 催化学报 31 485]

    [18]

    Sheng X C 2002 The spectrum and optical property of semiconductor (2nd Ed.) (Beijing: Science Press) p7 (in Chinese) [沈学础 2002 半导体光谱和光学性质(第2版) (北京: 科学出版社) 第7页]

    [19]

    Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys.Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张瑾 2008 物理学报 57 3760]

    [20]

    Umebayashi T, Yamaki T, Tanaka S 2003 Chem. Lett. 32 330

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    [8] Pan Feng-Chun, Lin Xue-Ling, Cao Zhi-Jie, Li Xiao-Fu. Electronic structures and optical properties of Fe, Co, and Ni doped GaSb. Acta Physica Sinica, 2019, 68(18): 184202. doi: 10.7498/aps.68.20190290
    [9] Pan Lei, Lu Tie-Cheng, Su Rui, Wang Yue-Zhong, Qi Jian-Qi, Fu Jia, Zhang Yi, He Duan-Wei. Study of electronic structure and optical propertise of -AlON crystal. Acta Physica Sinica, 2012, 61(2): 027101. doi: 10.7498/aps.61.027101
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  • Received Date:  25 April 2012
  • Accepted Date:  29 May 2012
  • Published Online:  20 November 2012

First-principles study on W-S co-doped anatase titanium dioxide

  • 1. College of Electronic and Informational Engineering, Hebei University, Baoding 071002, China;
  • 2. Research Center for Computational Materials, Hebei University, Baoding 071002, China
Fund Project:  Project supported by the Scientific Research Foundation of Hebei University (Grant No. 2007-110), and the Scientific Research Foundation of the Education Department of Hebei Province, China (Grant No. Z2010119).

Abstract: The electronic structures and optical properties of pure anatase TiO2, W doped, S doped and W-S co-doped anatase TiO2 are calculated using the plane-wave ultra-soft pseudo-potential (PWPP) method based on the density functional theory. The results indicate that the lattice is distorted and the lattice constant is enlarged due to doping. The doping also introduces impurity energy levels into the forbidden band. For the S-doped TiO2, its forbidden band width decreases and the introduction of impurity energy levels result in the red shift of the absorption band edge, but for the W-doped and W-S co-doped anatase TiO2, their obviously increased forbidden band gaps result in the blue shifts of the absorption spectra.

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