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A Study of Local and Extended Migration of H and Defects in a-Si by Molecular Dynamics Simulations

Published online by Cambridge University Press:  10 February 2011

Peter A. Fedders
Peter A. Fedders*
Affiliation:
Department of Physics, Box 1105, Washington University, One Brookings Drive, St. Louis, MO 63130, paf@howdy.wustl.edu
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Abstract

We report on extensive molecular dynamics (MD) simulations on a-Si:H for up to 5 Ps using the ab initio code of Sankey and Drabold. The supercells contain about 70 atoms and only one defect in order to minimize defect-defect interaction. Simulations on supercell samples that originally contain one bond centered (BC) H in an otherwise defect free sample exhibit BC to BC diffusion as in c-Si. However, we also observe localized motion of defects and H atoms on a very fast time scale that probably has been observed in several experiments.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 420: Symposium A – Amorphous Silicon Technology-1996 , 1996 , 521
Copyright
Copyright © Materials Research Society 1996

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References

1. Sankey, O. F. and Niklewski, D. J., Phys. Rev. B 40, 3979 (1989); O. F. Sankey and D. A. Drabold, Bull. Am. Soc. 36, 924 (1991).Google Scholar
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4. See David Drabold, A., Fedders, P. A., Klemm, Stefan, and Sankey, Otto F., Phys. Rev. Lett. 67, 2179 (1991).Google Scholar
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