First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications

被引：107

作者：

Nagoya, A. ^{[1
]}

Asahi, R. ^{[1
]}

Kresse, G. ^{[2
,3
]}

机构：

[1] Toyota Cent Res & Dev Labs Inc, Aichi 4801192, Japan

[2] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[3] Ctr Computat Mat Sci, A-1090 Vienna, Austria

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 40期

关键词：

TOTAL-ENERGY CALCULATIONS; FILM SOLAR-CELLS; THIN-FILMS; OPTICAL-PROPERTIES; SEMICONDUCTORS; VI;

D O I：

10.1088/0953-8984/23/40/404203

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles calculations of the band offsets between Cu2ZnSnS4 (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.

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页数：6

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