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On the Diffusion of Oxygen Dimer in a Silicon Crystal

Published online by Cambridge University Press:  26 February 2011

Lawrence C. Snyder ,
James W. Corbett ,
Peter Deák  and
Rongzhi Wu
Lawrence C. Snyder
Affiliation:
State University of New York, 1400 Washington Ave., Albany, N.Y. 12222
James W. Corbett
Affiliation:
State University of New York, 1400 Washington Ave., Albany, N.Y. 12222
Peter Deák
Affiliation:
State University of New York, 1400 Washington Ave., Albany, N.Y. 12222
Rongzhi Wu
Affiliation:
State University of New York, 1400 Washington Ave., Albany, N.Y. 12222
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Abstract

We have made MINDO/3 calculations on a 47 silicon atom molecular cluster to model the diffusion of oxygen in silicon crystal. For interstitial oxygen (O1), we compute an activation energy for diffusion of 2.49 ev. We compute a binding energy of 0.1 ev. when two isolated interstitial oxygen atoms bond to a common silicon atom of the lattice. This complex (O2) is computed to move through the lattice with an activation energy of 1.36 ev. The diffusion path is through a four-member ring intermediate structure. We conclude that the diffusion constant for (O2) is eight orders of magnitude greater than that of (O1).

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 104 , 1987 , 179
Copyright
Copyright © Materials Research Society 1988

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References

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