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Computer-Generated Structural Models for a-Si:H

Published online by Cambridge University Press:  28 February 2011

Laurent J. Lewis,
Normand Mousseau and
FranÇois Drolet
Laurent J. Lewis
Affiliation:
Département de physique etGroupe des couches minces, Université de Montréal, C.P. 6128, Succursale A, Montréal, Québec, Canada H3C 3P7
Normand Mousseau
Affiliation:
Département de physique et
FranÇois Drolet
Affiliation:
Département de physique et
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Abstract

A new algorithm for generating fully-coordinated hydrogenated amorphous silicon models with periodic boundary conditions is presented. The hydrogen is incorporated into an a-Si matrix by a bond-switching process similar to that proposed by Wooten, Winer, and Weaire, making sure that four-fold coordination is preserved and that no rings with less than 5 members are created. After each addition of hydrogen, the structure is fully relaxed. The models so obtained, to be used as input to molecular dynamics simulations, are found to be in good agreement with experiment. A model with 12 at.% H is discussed in detail.

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