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Cite this article as: Zhu Shan-Shan,Lv Lei,Wang Juan,Zhang Li-Li. Fe and F Codoped Effects on the Electronic Structure and Optical Properties of ZnO [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 121 (in Chinese)
Fe and F Codoped Effects on the Electronic Structure and Optical Properties of ZnO
Hits 131  Download times 39  Received:December 29, 2018  Revised:January 30, 2019
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Key Words   electronic structure  the first principle  optical properties
Author NameAffiliationE-mail
Zhu Shan-Shan XUZHOU UNIVERSITY OF TECHNOLOGY fengyexingzhu@163.com 
Lv Lei 徐州工程学院 学工处 540085013@qq.com 
Wang Juan 徐州工程学院 数学与物理科学学院 76400734@qq.com 
Zhang Li-Li 徐州工程学院 数学与物理科学学院 56272282@qq.com 
    In this paper, the electronic structure and optical properties of codoped ZnO are calculated by the first principle under the framework of density function theory with the plane wave supersoft pseudopotential method. Zn16O16、Zn15Fe1O16、Zn16O15F1、Zn15Fe1O15F1 supercell are constructed.The band structure and optical properties of ZnO before and after doping were calculated and analyzed. The results show codoped system is easier to form than single-doped system and has higher stability; the covalent property of codoped systems is weakest which is bene?t for the separation of photogenerated hole-electron pairs. The impurity energy series of the codoped system becomes more dense, and the electrons can easily jump from the low energy level to the high energy level which can improve photocatalytic activity. The addition of Fe3+ results in the Fermi energy level entering the conduction band, producing mott phase transition and enhancing its conductivity. The main peaks of the dielectric function imaginary part of the doping systems move to the low energy region and the absorption peak in visible light region is obviously increased, showing the codoped of Fe and F is bene?t for improving the photocatalytic activity.

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