Mechanisms of diffusion of boron impurities in SiO2 |
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Authors: | Otani Minoru Shiraishi Kenji Oshiyama Atsushi |
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Affiliation: | Institute of Physics, University of Tsukuba, Tennodai, Tsukuba 305-8571, Japan. |
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Abstract: | We report first-principle total-energy calculations that clarify mechanisms of boron diffusion in SiO2. We find that a B atom takes a variety of stable and metastable geometries depending on its charge state. We also find that atomic rearrangements during the diffusion manifest a wealth of bonding feasibility in SiO2 and that the calculated activation energy agrees with the experimental data available. Recombination enhanced diffusion is also proposed. |
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