W-S共掺杂锐钛矿TiO2 第一性原理研究

吴国浩; 郑树凯; 刘磊; 贾长江

doi:10.7498/aps.61.223101

摘要

采用基于密度泛函理论的第一性原理平面波超软赝势法, 计算了未掺杂, W, S单掺杂及W-S共掺杂TiO2的电子结构和光学性质.结果表明:掺杂后晶格畸变, 晶格常数变大并在TiO2禁带中引入杂质能级.对于S单掺杂TiO2, 禁带宽度减小和杂质能级的引入导致吸收光谱红移, 而对于W单掺杂和W-S共掺杂, 禁带宽度的明显增大致使掺杂后TiO2的吸收光谱蓝移.

关键词:

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.

Keywords:

作者及机构信息

1.
河北大学电子信息工程学院, 保定 071002;

2.
河北大学计算材料研究中心, 保定 071002

基金项目: 河北大学自然科学研究计划基金(批准号:2007-110) 和河北省教育厅科学研究计划项目(批准号: Z2010119)资助的课题.

Authors and contacts

1.
College of Electronic and Informational Engineering, Hebei University, Baoding 071002, China;

2.
Research Center for Computational Materials, Hebei University, Baoding 071002, China

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).

参考文献

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[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]
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施引文献

[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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