A valence bond theory of off-center impurities in silicon |
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| Authors: | R.P. Messmer P.A. Schultz |
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| Affiliation: | 1. General Electric Corporate Research and Development, Schenectady, NY 12301, U.S.A.;2. Department of Physics and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, PA 19104, U.S.A. |
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| Abstract: | We present the first cluster calculations which explicitly include electronic correlation effects in the study of impurities in Si (e.g., nitrogen and oxygen). The calculations provide a natural explanation of the observed off-center features of these impurities in terms of dangling bonds, lone pairs and bond pairs - concepts which, in contrast to the usual molecular orbital and band theories, are well-defined within the context of the correlated wave functions used here. |
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