Ab-Initio Modeling of Point Defects, Impurities and Diffusion in Silicon

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fac_WindlW_ECSTransactions_2008_16_6.pdf (291.71 KB)

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2008-10

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The Electrochemical Society

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We have revisited the first-principles calculation of the diffusion coefficient for nitrogen monomers and dimers, both within the dissociative and the direct pair-diffusion picture, using density-functional theory and harmonic transition-state theory. From our current understanding, it seems that the results for the dissociative mechanism are in better agreement with experiment than those for the direct pair-diffusion mechanism. Based on a monomer diffusion coefficient of D(T) = 7.3e-3 exp[-0.53 eV/(kT)] cm^2/s, we calculate for the dissociation diffusion parameter of the dimer P = 1.6e9 exp[-2.4 eV/(kT)] cm^(1/2)s.

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Wolfgang Windl, "Ab-Initio Modeling of Point Defects, Impurities and Diffusion in Silicon," ECS Transactions 16, no. 6 (2008), doi:10.1149/1.2980295

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http://hdl.handle.net/1811/49197

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Ohio State University Research and Scholarship