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

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Title: Ab-Initio Modeling of Point Defects, Impurities and Diffusion in Silicon
Creators: Windl, Wolfgang
Issue Date: 2008-10
Publisher: The Electrochemical Society
Citation: Wolfgang Windl, "Ab-Initio Modeling of Point Defects, Impurities and Diffusion in Silicon," ECS Transactions 16, no. 6 (2008), doi:10.1149/1.2980295
DOI: 10.1149/1.2980295
Abstract: 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.
ISSN: 1938-6737
URI: http://hdl.handle.net/1811/49197
Rights: © The Electrochemical Society, Inc. 2008. All rights reserved. Except as provided under U.S. copyright law, this work may not be reproduced, resold, distributed, or modified without the express permission of The Electrochemical Society (ECS). The archival version of this work was published in ECS Transactions, 16 (6) 89-96.
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