First principles calculation of the electronic-optical properties of Cu2MgSn(SxSe1−x)4

被引：0

作者：

Ding Sun

Yan-yan Ding

Ling-wei Kong

Ling-qun Wang

Bai-xiu Ding

Yu-hong Zhang

Li-ming Wei

Li Zhang

Li-xin Zhang

机构：

[1] Nankai University,School of Physics

[2] Jilin Jianzhu University,School of Electrical and Computer Engineering

[3] Jilin Jianzhu University,School of Materials Science and Engineering

[4] Nankai University,Institute of Photo Electronics Thin Film Devices and Technology

来源：

Optoelectronics Letters | 2020年 / 16卷

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摘要：

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.

引用

页码：29 / 33

页数：4

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