Density-functional theory study of Au, Ag and Cu defects in germanium |
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| Authors: | A. Carvalho, J. Coutinho, R. Jones, E. Silva, S.
berg,P.R. Briddon |
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| Affiliation: | aSchool of Physics, University of Exeter, Stocker Road, Exeter, EX4 4QL, UK;bDepartment of Physics, University of Aveiro, 3810 Aveiro, Portugal;cSchool of Natural Sciences, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, UK;dDepartment of Mathematics, Luleå University of Technology, Luleå S-97187, Sweden |
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| Abstract: | Gold, silver and copper defects in germanium are modeled using density functional theory. The structures and electrical properties of the substitutional metals are calculated in excellent agreement with experiment. Interstitial Au, Ag and Cu are found to be shallow donors, in disagreement with a previous assignment of Cui to a hole trap in the lower half of the gap. Substitutional–interstitial metal (Mi–Ms) pairs and metal–vacancy pairs (Ms–V) are also investigated. |
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| Keywords: | Germanium Defects Metals Copper Silver Gold Electrical levels Diffusion |
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