The effect of electronegative difference on the electronic structure and visible light photocatalytic activity of N-doped anatase TiO2 by first-principles calculations

被引：30
|
作者：
Zhao, Dongqiu [1 ]
Huang, Xiaowei [1 ]
Tian, Baoli [1 ]
Zhou, Shaomin [1 ]
Li, Yuncai [1 ]
Du, Zuliang [1 ]
机构：
[1] Henan Univ, Minist Educ, Key Lab Special Funct Mat, Kaifeng 475004, Peoples R China
来源：
APPLIED PHYSICS LETTERS | 2011年 / 98卷 / 16期
基金：
中国国家自然科学基金;
关键词：
TITANIUM-DIOXIDE; ORIGIN; SPECTROSCOPY; POWDERS; RUTILE; FILMS;
D O I：
10.1063/1.3579199
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The effect of electronegative difference between nitrogen and oxygen on electronic properties of N-doped anatase TiO2 has been studied using first-principles calculations. The results indicate that the valence band maximum (VBM) shifts to high energy by 0.27 eV and the band gap states composed of N 2p, O 2p, and Ti 3d states are formed through the three states entering into the gap after N doping. The interactions of three states widen and delocalize the band gap states. The raised VBM and the wide band gap states can improve the visible light photocatalytic activity. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3579199]
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页数：3
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