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引用本文格式: 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., 2020, 37: 121 (in Chinese) [朱姗姗,吕磊,王娟,张丽丽. 掺杂Fe、F对ZnO电子结构和光学性质的影响 [J]. 原子与分子物理学报, 2020, 37: 121]
 
掺杂Fe、F对ZnO电子结构和光学性质的影响
Fe and F Codoped Effects on the Electronic Structure and Optical Properties of ZnO
摘要点击 109  全文点击 32  投稿时间:2018-12-29  修订日期:2019-01-30
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DOI编号   
中文关键词   电子结构  第一性原理  光学性质
英文关键词   electronic structure  the first principle  optical properties
基金项目   
作者单位E-mail
朱姗姗 徐州工程学院 fengyexingzhu@163.com 
吕磊 徐州工程学院 学工处 540085013@qq.com 
王娟 徐州工程学院 数学与物理科学学院 76400734@qq.com 
张丽丽 徐州工程学院 数学与物理科学学院 56272282@qq.com 
中文摘要
    本文采用密度泛函理论框架下的第一性原理平面波超软赝势法,建立了Zn16O16、Zn15Fe1O16、Zn16O15F1、Zn15Fe1O15F1超晶胞,对掺杂前后ZnO超晶胞的能带结构分布、光学性质进行了计算与分析。计算结果表明:共掺杂Fe、F体系的形成能比单掺杂更小,稳定性更高;共掺杂体系的共价性最弱,更利于光生电子-空穴对的分离,且共掺杂体系的杂质能级数变得更为密集,电子更容易从低能级跃迁到高能级,进而提高光催化活性;Fe3+的掺入导致费米能级进入导带,产生莫特相变,使之导电性增强;共掺杂体系的介电函数虚部向低能方向移动,在可见光区域的吸收峰值明显增大,说明Fe、F共掺杂是一种很好的光催化材料。
英文摘要
    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 benefit 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 benefit for improving the photocatalytic activity.

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