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New Approaches to Molecular Dynamics Simulations of a-Si:H

Published online by Cambridge University Press:  16 February 2011

Qiming Li ,
R. Biswas  and
C.M. Soukoulis
Qiming Li
Affiliation:
Department of Physics and Astronomy and Microelectronics Research Center, Iowa State University, AMes, IA 50011
R. Biswas
Affiliation:
Department of Physics and Astronomy and Microelectronics Research Center, Iowa State University, AMes, IA 50011
C.M. Soukoulis
Affiliation:
Department of Physics and Astronomy and Microelectronics Research Center, Iowa State University, AMes, IA 50011
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Abstract

A new tight-binding molecular dynamics approach for Si-H systems is developed using the valence orbitale of Si and H for calculation of atomic forces. Previous tight-binding models are not able to describe formation energies of different charge states of H in c-Si and new physics is introduced in our model to describe both effects of charge transfer and varying atomic environments. The Si-H Model was developed by fitting to silane, and ensuring that the formation energies of different charge states of H in c-Si were correctly described. This new model also describes well vibrational properties of SiHn configurations, and the structural and electronic properties of a-Si:H Models. The new molecular dynamics utilizes quantum mechanical forces, incorporating important electronic effects, and is robust enough to simulate hundreds of atoms as would be needed in realistic a-Si:H systems.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 336: Symposium A – Amorphous Silicon Technology - 1994 , 1994 , 219
Copyright
Copyright © Materials Research Society 1994

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References

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