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Molecular Dynamics Studies of Diamondlike Amorphous Carbon

Published online by Cambridge University Press:  16 February 2011

P. A. Fedders  and
D. A. Drabold
P. A. Fedders
Affiliation:
Department of Physics, Washington University, St. Louis, Missouri 63130
D. A. Drabold
Affiliation:
Department of Physics and Astronomy and Condensed Matter and Surface Sciences Program, Ohio University, Athens, Ohio 45701–2979
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Abstract

First principles molecular dynamics methods are used to construct supercells for diamondlike Amorphous carbon, to study its properties, and to compare and contrast it with a-Si. As with recent lab fabricated material, these supercells contain no hydrogen. Several structural models are introduced and the topological, electronic, and vibrational properties are discussed. In particular, in spite of the presence of 3-fold coordinated sites and no hydrogenation, we have obtained a supercell sample that has a gap of about 2.5 eV containing no defect states. To our knowledge, ours is the only theoretical work that agrees with recent experiments in this respect. We explore the nature of defects in the Amorphous network and, in particular, the atomistic origin of the clean gap in unhydrogenated C but not in unhydrogenated Si.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 336: Symposium A – Amorphous Silicon Technology - 1994 , 1994 , 171
Copyright
Copyright © Materials Research Society 1994

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References

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