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
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
收藏
页数:5
相关论文
共 50 条
[31]   A FIRST-PRINCIPLES STUDY EFFECT PRESSURE OF ELECTRONIC AND OPTICAL PROPERTIES OF R-TiO 2 [J].
Ghaleb, Abdulhadi M. ;
Benkrima, Yamina ;
Munef, Rafea A. ;
Shihatha, Ahmed Th. ;
Megdoud, Yousra ;
Ghaleb, Zahraa Talib .
JOURNAL OF CHEMISTRY AND TECHNOLOGIES, 2024, 32 (01) :9-16
[32]   Enhanced optical absorption of rutile TiO2 through (Sm, C) codoping: a first-principles study [J].
El Yousfi, A. ;
Bouda, H. ;
El Hachimi, A. G. ;
Arshad, M. A. ;
El Kenz, A. ;
Benyoussef, A. .
OPTICAL AND QUANTUM ELECTRONICS, 2021, 53 (02)
[33]   Enhanced optical absorption of rutile TiO2 through (Sm, C) codoping: a first-principles study [J].
A. El Yousfi ;
H. Bouda ;
A. G. El Hachimi ;
M. A. Arshad ;
A. El Kenz ;
A. Benyoussef .
Optical and Quantum Electronics, 2021, 53
[34]   First-principles study on electronic structure and elastic properties of Fe16N2 [J].
Shi, Y. J. ;
Du, Y. L. ;
Chen, G. .
PHYSICA B-CONDENSED MATTER, 2012, 407 (17) :3423-3426
[35]   Structural, electronic, and mechanical properties of cubic TiO2: A first-principles study [J].
Dash, Debashish ;
Pandey, Chandan K. ;
Chaudhury, Saurabh ;
Tripathy, Susanta K. .
CHINESE PHYSICS B, 2018, 27 (01)
[36]   First-principles study on the electronic structure and optical properties of GaAs nanowires [J].
Wei, Xiang-Hai ;
Gao, Tao ;
Wan, Lei ;
Lu, Peng-Fei .
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2015, 29 (04)
[37]   First-principles calculations of optical and electronic properties of pure and Sm3+-doped TiO2 [J].
Brik, M. G. ;
Sildos, I. ;
Kiisk, V. .
PHYSICA B-CONDENSED MATTER, 2010, 405 (10) :2450-2456
[38]   First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N [J].
Duan, Man-Yi ;
Xu, Ming ;
Zhou, Hai-Ping ;
Shen, Yi-Bin ;
Chen, Qing-Yun ;
Ding, Ying-Chun ;
Zhu, Wen-Jun .
ACTA PHYSICA SINICA, 2007, 56 (09) :5359-5365
[39]   First-principles study of ferromagnetism in N doped TiO2 and TiO [J].
Wang, Hongxia ;
Zong, Zhaocun ;
Yan, Yu ;
Qi, Shengwen .
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2012, 324 (18) :2858-2860
[40]   First-principles study on the electronic structure and optical properties of BiOBr [J].
Zhang, Fuchun ;
Hui, Shoulong ;
Wang, Xiaoyang ;
Zhang, Shuili ;
Shao, Tingting ;
Yang, Yanning ;
Zhang, Weihu .
FERROELECTRICS, 2020, 565 (01) :128-136