First-principle study of electronic structures and optical properties of chromium and carbon co-doped anatase TiO2

被引:17
|
作者
Zhu, H. X. [1 ,2 ,3 ]
Liu, J. -M. [2 ,3 ,4 ]
机构
[1] Yancheng Teachers Univ, Coll New Energy & Elect Engn, Yancheng 224002, Peoples R China
[2] Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
[3] Nanjing Univ, Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China
[4] Hubei Normal Univ, Inst Adv Mat, Huangshi 435002, Peoples R China
基金
中国国家自然科学基金;
关键词
Anatase TiO2; Cr-C codoping; Electronic structure; Optical properties; TITANIUM-DIOXIDE; PHOTOCATALYTIC ACTIVITY; NANOWIRE ARRAYS; WATER; RUTILE; ABSORPTION; SHEETS; CR; FE; NI;
D O I
10.1016/j.ceramint.2016.05.200
中图分类号
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
The band structure, density of states, electron density difference, and optical properties of Cr and C co-doped anatase TiO2 are studied using first principles calculations under the framework of the density functional theory. We mainly discuss three possible Cr C adjacent co-doped configurations, where one Cr atom and one C atom substitute for one Ti atom and 0 atom respectively. The band structures show that the sub-bands induced mainly by C-2p state and Cr-3d state narrow the effective band gap down to similar to 0.86 eV and similar to 1.19 eV for different doped configurations. Doped Cr and C ion have different degree polarization, which will promote the electrons and holes separating. The calculated optical absorption spectrum exhibits shifts of the absorption edges of the three Cr C co-doped TiO2 samples towards the visible light region. (C) 2016 Elsevier Ltd and Techna Group S.r.l. All rights reserved.
引用
收藏
页码:13900 / 13908
页数:9
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