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Quantum Simulation of Amorphous Silicon: Preparation, Structure and Properties

Published online by Cambridge University Press:  01 January 1992

L. Colombo  and
G. Servalli
L. Colombo
Affiliation:
Università di Milano, Dipartimento di Fisica, via Celoria 16, I-20133 Milano, Italy
G. Servalli
Affiliation:
Università di Milano, Dipartimento di Fisica, via Celoria 16, I-20133 Milano, Italy
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Abstract

Within a tight-binding molecular dynamics scheme we investigate pure amorphous silicon (a-Si) obtained by direct quenching from the melt. Using different rates for the cooling process, we demonstrate that both structural and electronic properties of a-Si depend on the sample preparation. Possible size-effects are also investigated using 64- and 216-atom supercells. Finally, we discuss the reliability and transferability of the present scheme for large scale simulations of covalent materials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 61
Copyright
Copyright © Materials Research Society 1993

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References

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