1. First principles calculation of the electronic-optical properties of Cu2MgSn(SxSe1−x)4
- Author
-
Ling-wei Kong, Li Zhang, Bai-xiu Ding, Yu-hong Zhang, Ding Sun, Yan-yan Ding, Li-ming Wei, Li-xin Zhang, and Ling-qun Wang
- Subjects
Phase transition ,Materials science ,Band gap ,business.industry ,Photovoltaic system ,02 engineering and technology ,engineering.material ,Stannite ,Condensed Matter Physics ,01 natural sciences ,Molecular physics ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials ,Hybrid functional ,010309 optics ,020210 optoelectronics & photonics ,0103 physical sciences ,0202 electrical engineering, electronic engineering, information engineering ,engineering ,Density functional theory ,Kesterite ,Electrical and Electronic Engineering ,Photonics ,business - Abstract
Based on the density functional theory with hybrid functional approach, we calculated the structural, electronic, and the optical properties of Cu2MgSn(S1-xSex)4 (CMTSSe), an potential photovoltaic material for thin film solar cells. The calculation reveals a phase transition from kesterite to stannite structure when Zn atoms are substituted by Mg atoms. In particular, the S-to-Se ratio can determine the energy splitting between the electronic states at the top of the valence band. The band gaps of CMTSSe can be tuned in the ranges of 1.01-1.58 eV. Calculated optical properties and tunable band gaps make them beneficial for achieving band-gap-graded solar cells.
- Published
- 2020
- Full Text
- View/download PDF