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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).

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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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