Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights

被引：618

作者：

Chen, Shiyou ^{[1
,2
]}

Gong, X. G. ^{[1
,2
]}

Walsh, Aron ^{[3
]}

Wei, Su-Huai ^{[3
]}

机构：

[1] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[2] Fudan Univ, Surface Sci Lab, Shanghai 200433, Peoples R China

[3] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 04期

关键词：

band structure; copper compounds; crystal structure; photovoltaic effects; wide band gap semiconductors; zinc compounds; THIN-FILMS; OPTICAL-PROPERTIES; ALLOYS;

D O I：

10.1063/1.3074499

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The structural and electronic properties of Cu2ZnSnS4 and Cu2ZnSnSe4 are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu,Zn) cation ordering is weak and predict that the band gap of Cu2ZnSnSe4 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.

引用

页数：3

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