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.

引用

页数：5

共 50 条

[21] First-principles study the optical properties of anatase TiO2 by N-doping [J].

Peng Li-Ping ;

Xu Ling ;

Yin Jian-Wu .

ACTA PHYSICA SINICA, 2007, 56 (03) :1585-1589

[22] First-principles study on the electronic structure and optical properties of RDX [J].

Cheng He-Ping ;

Dan Jia-Kun ;

Huang Zhi-Meng ;

Peng Hui ;

Chen Guang-Hua .

ACTA PHYSICA SINICA, 2013, 62 (16)

[23] Electronic Structure and Optical Properties of YAlN: A First-Principles Study [J].

Xie, Ying ;

Cai, Yao ;

Liu, Yan ;

Zhao, Yan ;

Guo, Shishang ;

Sun, Chengliang ;

Liu, Sheng .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2020, 257 (05)

[24] First-principles study on the electronic structure and optical properties of CrSi2 [J].

ZHOU ShiYun1 ;

2 Department of Physics .

Science China(Physics,Mechanics & Astronomy), 2009, (01) :46-51

[25] First-principles study on the electronic structure and optical properties of CrSi2 [J].

ShiYun Zhou ;

Quan Xie ;

WanJun Yan ;

Qian Chen .

Science in China Series G: Physics, Mechanics and Astronomy, 2009, 52 :46-51

[26] First-principles study on the electronic structure and optical properties of CrSi2 [J].

Zhou ShiYun ;

Xie Quan ;

Yan WanJun ;

Chen Qian .

SCIENCE IN CHINA SERIES G-PHYSICS MECHANICS & ASTRONOMY, 2009, 52 (01) :46-51

[27] First-principles study of the electronic structure and optical properties of UO2 [J].

Chen Qiu-Yun ;

Lai Xin-Chun ;

Wang Xiao-Ying ;

Zhang Yong-Bin ;

Tan Shi-Yong .

ACTA PHYSICA SINICA, 2010, 59 (07) :4945-4949

[28] The First Principles Study of Electronic and Optical Properties of TiO2 Isomers [J].

Wu, Shufang ;

Liu, Tianmo ;

Qin, Wenyong ;

Chen, Cheng ;

Lei, Xiaofei ;

Zeng, Wen .

ASIAN JOURNAL OF CHEMISTRY, 2012, 24 (08) :3406-3410

[29] First-principles study of electronic structure and optical properties of monolayer defective tellurene [J].

Li Fa-Yun ;

Yang Zhi-Xiong ;

Cheng Xue ;

Zeng Li-Ying ;

Ouyang Fang-Ping .

ACTA PHYSICA SINICA, 2021, 70 (16)

[30] First-principles calculation of electronic structure and optical properties of Nd-doped rutile TiO2 [J].

Wang, Song ;

Xie, Ying ;

Yu, Zhongchen ;

Zhang, Xuejiao ;

Ma, Dong ;

Cao, Fuda .

Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2014, 43 (08) :1867-1870

← 1 2 3 4 5 →