Cu/Co掺杂FeS_2电子结构及光学性质的第一性原理研究  

First-Principle Study of Electronic Structure and Optical Property of Cu/Co Doped FeS_2

作　　者：马万坤 武佳佳[1] 张国范[1] 冯其明[1] 

机构地区：[1]中南大学资源加工与生物工程学院,湖南长沙410083

出　　处：《光学学报》2016年第10期170-177,共8页Acta Optica Sinica

基　　金：国家973计划(2014CB643402);国家自然科学基金(51304054)

摘　　要：采用第一性原理,对Cu/Co掺杂前后FeS_2的几何结构、电子结构和光学性质分别进行了计算与分析。分析结果表明,掺杂FeS_2晶格常数变大,禁带宽度减小,电导率增大。掺杂后介电函数虚部、吸收系数和能量损失谱的主峰均出现红移、峰值减小。共掺杂后FeS_2的光跃迁强度明显增强,可见光区的光吸收系数和光电导率均增大,说明Cu-Co共掺杂显著增强了FeS_2对光的吸收且提高了光电转换效率。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.

关 键 词：材料 Cu/Co掺杂FeS2 光电性质 第一性原理 

分 类 号：O474[理学—半导体物理] O472.3[理学—物理]