First-principle study on the electronic structures and optical properties of (N, Cr) co-doped anatase TiO2

被引：0
作者：
Sun, Lingtao [1 ]
Guo, Chaozhong [1 ]
Fu, Chunping [1 ]
Shi, Dongping [1 ]
机构：
[1] Research Institute for New Materials Technology, Chongqing University of Arts and Sciences, Chongqing
来源：
Gongneng Cailiao/Journal of Functional Materials | 2015年 / 46卷 / 23期
关键词：
Anatase TiO[!sub]2[!/sub; Electronic structure; N+Cr co-doped; Optical property;
D O I：
10.3969/j.issn.1001-9731.2015.23.016
中图分类号：
学科分类号：
摘要：
In this work, the band structure, density of states and optical property of N or Cr-doped and N+Cr co-doped TiO2 anatase were studied by the plane-wave ultrasoft pseudopotential method based on the first-principle density functional theory. The results shows that the N2p orbital overlaps with the Fermi level in single N-doping system and the impurity level of single Cr-doping system is mainly contributed by the hybridization of O2p and Cr3d orbitals. The co-doping of N and Cr has led to an important decreasing of the conduction band and the valence band in contrast with Fermi level, has formed an impurity level and reduced the forbidden band width on the basis of the original band. Besides, the optical absorption of the TiO2 anatase red-shifts with the increase of absorption coefficient and the reduction of energy loss, which largely enhances the photo-catalysis efficiency of TiO2 © 2015, Chongqing Functional Materials Periodical Press Co. Ltd. All right reserved.
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页码：23075 / 23079
页数：4
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