First principles studies on In-related nitride semiconductors |
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| Authors: | Teruaki Obata Jun-ichi Iwata Kenji Shiraishi Atsushi Oshiyama |
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| Affiliation: | 1. Graduate School of Pure and Applied Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571, Japan;2. Center for Computational Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571, Japan;3. Graduate School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan;4. CREST, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan |
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| Abstract: | In-related nitride semiconductors exhibit characteristic behavior which can be ascribed to the large difference in the covalent radius between In and N atoms. We consider atomic and electronic structures of N mono-vacancies (VN) in InGaN in detail by the first principles calculations. We find that the second nearest neighbor In–In interactions, which are not important in conventional semiconductors such as Si and InAs, are as crucial as the nearest neighbor In–N interaction in In-related nitride semiconductors. Moreover, we clearly show that the strong second nearest neighbor In–In interactions in InN are the physical origin of the unusually narrow band gap of InN. |
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| Keywords: | 71.55.Eq 71.55&minus i |
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