Electronic and optical properties of Mn-S co-doped anatase TiO2 from first-principles calculations

被引：4

作者：

Wu, Guohao ^{[1
,2
]}

Zheng, S. K. ^{[1
,2
,3
]}

Yan, Xiaobing ^{[2
]}

机构：

[1] Hebei Univ, Res Ctr Computat Mat & Device Simulat, Baoding 071002, Peoples R China

[2] Hebei Univ, Coll Elect & Informat Engn, Baoding 071002, Peoples R China

[3] Univ Cordoba, Dept Analyt Chem, Campus Univ Rabanales, E-14071 Cordoba, Spain

来源：

MATERIALS SCIENCE-POLAND | 2016年 / 34卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Mn-S co-doped TiO2; electronic structure; optical properties; PHOTOCATALYTIC ACTIVITY; HYDROTHERMAL SYNTHESIS; TITANIUM-DIOXIDE; DEGRADATION; UV;

D O I：

10.1515/msp-2016-0003

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic and optical properties of Mn-S co-doped anatase TiO2 were calculated using the plane-wave-based ultrasoft pseudopotential density functional method within its generalized gradient approximation (GGA). The calculated results show that the band gap of Mn-S co-doped TiO2 is larger than that of the pure TiO2, and two impurity bands appear in the forbidden band, one of which above the valence band plays a vital role for the improvement of the visible light catalytic activity. The Mn-S co-doped anatase TiO2 could be a potential candidate for a photocatalyst because of its enhanced absorption ability of visible light.

引用

页码：38 / 44

页数：7

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