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Molecular Dynamics Simulations of the Structural, Vibrational and Electronic Properties of Amorphous Silicon

Published online by Cambridge University Press:  25 February 2011

R. Biswas ,
I. Kwon  and
C. M. Soukoulis
R. Biswas
Affiliation:
Microelectronics Research Center, and Department of Physics, Iowa State University, Ames Iowa 50011
I. Kwon
Affiliation:
Microelectronics Research Center, and Department of Physics, Iowa State University, Ames Iowa 50011 Ames Laboratory-U.S. DOE, and Department of Physics, Iowa State University, Ames Iowa 50011
C. M. Soukoulis
Affiliation:
Microelectronics Research Center, and Department of Physics, Iowa State University, Ames Iowa 50011 Ames Laboratory-U.S. DOE, and Department of Physics, Iowa State University, Ames Iowa 50011
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Abstract

Amorphous silicon models have been computer-generated by melt-quenching and film deposition molecular dynamics simulations, employing classical interatomic Si-potentials. The structural, vibrational and electronic properties of these models is described. Dangling-bond gap states are well localized whereas, floating bonds gap states are considerably less localized with wavefunction amplitudes on the neighbors of the five-coordinated atom. In contrast to melt-quenched models, the a-Si films displayed voids, a 15–28% lower density than c-Si, and no five- coordinated atoms. A-Si:H models with 5 and 22% hydrogen, and both monohydride and dihydride species, have also been developed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 192: Symposium O – Amorphous Silicon Technology - 1990 , 1990 , 251
Copyright
Copyright © Materials Research Society 1990

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References

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