Effect of N and Fe codoping on the electronic structure and optical properties of TiO2 from first-principles study

被引：7

作者：

Zhu Zhuomao ^{[1
]}

Bian Baoan ^{[1
]}

Shi, Haifeng ^{[1
,2
]}

机构：

[1] Jiangnan Univ, Sch Sci, Wuxi 214122, Peoples R China

[2] Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China

来源：

JOURNAL OF SEMICONDUCTORS | 2015年 / 36卷 / 10期

基金：

中国国家自然科学基金;

关键词：

codoping; first-principle; electronic structure; optical properties;

D O I：

10.1088/1674-4926/36/10/102003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure and optical properties of N and Fe codoping TiO2 have been investigated by first-principles calculations based on density functional theory. The calculated results indicate that the stability of N and Fe codoping TiO2 will change at different substitutional sites of N and Fe. The mechanism of band gap narrowing of doping TiO2 is discussed by investigating the density of state. The different substitutional site of N and Fe in codoping TiO2 influences the visible-light absorption. An increased visible-light absorption for doping TiO2 results from the synergistic effect of N and Fe codoping. Therefore, N and Fe codoping may enhance the visible-light photocatalytic activity of TiO2.

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页数：5

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