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First-Principles Study on Diffusion of Cd in CuInSe2

Published online by Cambridge University Press:  29 August 2013

Tsuyoshi Maeda  and
Takahiro Wada
Tsuyoshi Maeda
Affiliation:
Department of Materials Chemistry, Ryukoku University, Seta, Otsu 520-2194, Japan
Takahiro Wada
Affiliation:
Department of Materials Chemistry, Ryukoku University, Seta, Otsu 520-2194, Japan
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Abstract

We have investigated the migration energy of Cd atom in CuInSe2 (CIS) with a Cu vacancy by first-principles calculations. The activation energy of Cd migration in CIS and migration pathways are obtained by means of the combination of linear and quadratic synchronous transit (LST/QST) methods and nudged elastic band (NEB) method. The theoretical migration energy of Cd atom in CIS is 0.99 eV. The migration energy of Cd atom (Cd→VCu) in CIS is comparable to that of Cu migration (Cu→VCu) in CIS (1.06 eV). This result indicates that Cd diffusion in CIS easily occurs like Cu diffusion.

Keywords

photovoltaicdiffusionsimulation

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