Energetics and vibrational frequencies of interstitial H2 molecules in semiconductors
作者： Chris G. Van de Walle , Jonathan P. Goss
DOI: 10.1016/S0921-5107(98)00267-0
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摘要: Abstract We report a comprehensive investigation of the incorporation H 2 molecules in semiconductors. consider five different materials (Si, GaAs, InAs, GaP and GaN), use density-functional-pseudopotential approach. Combined with calculations for vacuum, these results enable us to examine trends develop an understanding physics strongly bound molecule semiconducting environment. find that vibrational frequency interstitial is shifted down significantly compared free molecule. also investigate anharmonicity molecular vibrations. The confirm recent assignment Raman lines but contradict claiming Si close free-molecule value. Finally, we calculate discuss diffusion through crystal.
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