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

被引：4

作者：

Sun, Ding ^{[1
,2
]}

Ding, Yan-yan ^{[1
]}

Kong, Ling-wei ^{[3
]}

Wang, Ling-qun ^{[2
]}

Ding, Bai-xiu ^{[2
]}

Zhang, Yu-hong ^{[2
]}

Wei, Li-ming ^{[2
]}

Zhang, Li ^{[4
]}

Zhang, Li-xin ^{[1
]}

机构：

[1] Nankai Univ, Sch Phys, Tianjin 300071, Peoples R China

[2] Jilin Jianzhu Univ, Sch Elect & Comp Engn, Changchun 130118, Peoples R China

[3] Jilin Jianzhu Univ, Sch Mat Sci & Engn, Changchun 130118, Peoples R China

[4] Nankai Univ, Inst Photo Elect Thin Film Devices & Technol, Tianjin 300071, Peoples R China

来源：

OPTOELECTRONICS LETTERS | 2020年 / 16卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Density functional theory;

D O I：

10.1007/s11801-020-9042-0

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

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：5

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