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

被引：0

作者：

孙顶 ^{[1
,2
]}

丁彦妍 ^{[1
]}

孔令炜 ^{[3
]}

王凌群 ^{[2
]}

丁柏秀 ^{[2
]}

张玉红 ^{[2
]}

魏立明 ^{[2
]}

张力 ^{[4
]}

张立新 ^{[1
]}

机构：

[1] School of Physics, Nankai University

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

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

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

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：

S_xSe; First principles calculation of the electronic-optical properties of Cu2MgSn;

D O I：

暂无

中图分类号：

O469 [凝聚态物理学]; O614.121 [铜Cu]; TM914.4 [太阳能电池];

学科分类号：

070205 ; 070301 ; 080502 ; 081704 ;

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