First-principles calculations of diffusion of constituent atoms in CuGaSe2

被引：7

作者：

Nakamura, Satoshi ^{[1
]}

Maeda, Tsuyoshi ^{[1
]}

Wada, Takahiro ^{[1
]}

机构：

[1] Ryukoku Univ, Dept Chem Mat, Otsu, Shiga 5202194, Japan

来源：

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE | 2013年 / 210卷 / 07期

基金：

日本科学技术振兴机构;

关键词：

CuGaSe2; CuInSe2; diffusion; first-principles calculation; thin-film solar cell; SYNCHRONOUS-TRANSIT METHOD; MOLECULES; CUINSE2; ENERGY;

D O I：

10.1002/pssa.201200860

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Diffusion of Cu and Ga atoms in Cu-poor CuGaSe2 (CGS) has been investigated by first-principles calculations with the generalized gradient approximation (GGA). The activation energies and migration pathways were obtained by means of the combination of linear and quadratic synchronous transit (LST/QST) methods and nudged elastic band (NEB) method. The activation energy of Cu migration in CGS was 0.94eV, which was slightly lower than Cu migration in CuInSe2 (CIS). The activation energy of Ga migration in CGS was 1.89eV, which was considerably larger than In migration in CIS. The transition states of Cu and Ga migrations are discussed on the basis of the interactions between the migrating atom and the neighboring atoms. (C) 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1317 / 1321

页数：5

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