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Transferable Tight-Binding Approach Of Si-H Interactions

Published online by Cambridge University Press:  10 February 2011

Eunja Kim,
Seung Mi Lee and
Young Hee Lee
Eunja Kim
Affiliation:
Dept. of Physics, University of Nevada, Las Vegas, NV 89154
Seung Mi Lee
Affiliation:
Department of Semiconductor Science and Technology, Jeonju 561–756
Young Hee Lee
Affiliation:
Department of Semiconductor Science and Technology, Jeonju 561–756Dept. of Physics and Semiconductor Physics Research Center, Jeonju 561–756
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Abstract

We construct transferable tight-binding parameters of silicon-hydrogen interactions, reproducing the electronic energy levels and vibrational frequencies of the silane(SiH4) molecule accurately. The potential function was rescaled with the exponential factor in order to ensure that the potential energy is smooth at an appropriate cut-off distance, which is very important in molecular-dynamics simulations. The parameters have been applied to other molecules and various surfaces such as hydrogenated Si(100) surfaces, for example, monohydride, dihydride, and (3×1) phase.

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