Acta Optica Sinica, Volume. 36, Issue 10, 1016001(2016)
First-Principle Study of Electronic Structure and Optical Property of Cu/Co Doped FeS2
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.
Get Citation
Copy Citation Text
Ma Wankun, Wu Jiajia, Zhang Guofan, Feng Qiming. First-Principle Study of Electronic Structure and Optical Property of Cu/Co Doped FeS2[J]. Acta Optica Sinica, 2016, 36(10): 1016001
Category:
Received: Mar. 16, 2016
Accepted: --
Published Online: Oct. 12, 2016
The Author Email: Wankun Ma (2235989013@qq.com)