First-Principles Study of Diffusion of Cu and In Atoms in CuInSe
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概要
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Cu and In diffusion in Cu-poor CuInSe<inf>2</inf>(CIS) with a Cu vacancy have been investigated by first-principles calculations with the generalized gradient approximation. The activation energies 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 activation energy of Cu migration was 1.06 eV, which is 0.44 eV lower than that of the moving Cu atom located at the center of octahedral site and 0.17 eV lower than that of the moving Cu atom located at center of tetrahedral site. In the transition state, the moving Cu atom is located at the point between the center of the octahedral site and Se atom, which is saddle point of electrostatic potential. The activation energy of In migration (1.70 eV) is much higher than that of Cu migration. The In atom at Cu site (In<inf>\text{Cu</inf>) in Cu-poor CIS is scarcely to occur at room temperature.
- 2013-04-25
著者
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Maeda Tsuyoshi
Department Of Applied Chemistry Faculty Of Science And Engineering Kinki University
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Wada Takahiro
Department Of Intelligent Mechanical Systems Faculty Of Engineering Kagawa University
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Nakamura Satoshi
Department Of Acoustic And Speech Research Advance Telecommunications Research Institute International
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Maeda Tsuyoshi
Department of Materials Chemistry, Ryukoku University, Otsu 520-2194, Japan
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