Hydrogen bonding and migration in amorphous silicon

We present a theoretical study on the structure of hydrogenated amorphous silicon based on large-scale tight-binding molecular-dynamics simulations. The atomistic model here discussed is consistent with experimental findings and allows for a complete characterization of Si-H complexes embedded in th...

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Bibliographic Details
Published in:Europhysics letters 1996-11, Vol.36 (4), p.295-300
Main Authors: Lanzavecchia, S, Colombo, L
Format: Article
Language:English
Subjects:
61.43.Dq
61.72.Ji
66.30.Jt
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Summary:We present a theoretical study on the structure of hydrogenated amorphous silicon based on large-scale tight-binding molecular-dynamics simulations. The atomistic model here discussed is consistent with experimental findings and allows for a complete characterization of Si-H complexes embedded in the amorphous network. We also investigate the mechanism of migration of hydrogen in two concentration regimes and compute the activation energy for such a process. The microscopic mechanism emerging from the present investigation gives rise to a diffusion behaviour consistent with experimental results.
ISSN:0295-5075
1286-4854
DOI:10.1209/epl/i1996-00225-3