First-principle study of electronic structure and optical property of Cu/Co doped FeS2

被引：0
|
作者：
Ma W. [1 ]
Wu J. [1 ]
Zhang G. [1 ]
Feng Q. [1 ]
机构：
[1] School of Minerals Processing and Bioengineering, Central South University, Changsha, 410083, Hunan
来源：
Zhang, Guofan (zhangguofan2002@qq.com) | 1600年 / Chinese Optical Society卷 / 36期
关键词：
Cu/Co doped FeS[!sub]2[!/sub; First-principle; Materials; Optical and electrical properties;
D O I：
10.3788/AOS201636.1016001
中图分类号：
学科分类号：
摘要：
Based on the first-principle, the geometrical structures, electronic structures and optical properties of FeS2 doped with and without Cu/Co are calculated and analyzed, respectively. The analysis results indicate that, as for the doped FeS2, its lattice constant increases, band gap decreases, and electrical conductivity enhances. After doping, the main peaks of imaginary part of dielectric function, absorption coefficient, and energy loss spectrum are all red-shifted, and peak values all decrease. As for co-doped FeS2, the optical transition intensity obviously enhances, and the light absorption coefficient and photoconductivity in visible region both increase, which indicate that Cu-Co co-doping can significantly enhance the photo absorption of FeS2 and increase the photoelectric conversion efficiency. © 2016, Chinese Lasers Press. All right reserved.
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