標題: Visible-light photocatalytic activity of Ni-doped TiO2 from ab initio calculations
作者: Lin, Yan-Ming
Jiang, Zhen-Yi
Zhu, Chao-Yuan
Hu, Xiao-Yun
Zhang, Xiao-Dong
Fan, Jun
應用化學系分子科學碩博班
Institute of Molecular science
關鍵字: Semiconductors;Ab initio calculations;Electronic structure;Optical properties
公開日期: 16-四月-2012
摘要: The geometrical structures and electronic properties of Ni-doped anatase and rutile TiO2 were successfully calculated and simulated by a plane wave pseudopotential method based on density functional theory (OFT). Our results show that most Ni 3d states are located in the forbidden band of substitutional Ni to O-doped anatase and rutile TiO2, and mix with O 2p states, resulting in a decrease of the photon excitation energy and red-shift of absorption edge compared to pure anatase and rutile. For substitutional Ni to Ti-doped anatase TiO2 under O-rich growth condition, the band gap has a slight decline of about 0.05 eV compared with pure anatase TiO2 and contains a series of impurity energy levels, which may be responsible for the experimental photocatalytic activity and red-shift of absorption edge. (C) 2012 Elsevier B.V. All rights reserved.
URI: http://hdl.handle.net/11536/16033
ISSN: 0254-0584
期刊: MATERIALS CHEMISTRY AND PHYSICS
Volume: 133
Issue: 2-3
結束頁: 746
顯示於類別:期刊論文


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  1. 000303281500028.pdf