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Theory of Hydrogen Reactions in Silicon

Published online by Cambridge University Press:  26 February 2011

Chris G. Van De Walle ,
Y. Bar-Yam  and
S. T. Pantelides
Chris G. Van De Walle
Affiliation:
IBM Thomas J. Watson Research Center, P.O Box 218, Yorktown Heights, NY 10598
Y. Bar-Yam
Affiliation:
IBM Thomas J. Watson Research Center, P.O Box 218, Yorktown Heights, NY 10598
S. T. Pantelides
Affiliation:
IBM Thomas J. Watson Research Center, P.O Box 218, Yorktown Heights, NY 10598
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Abstract

We report first-principles total-energy calculations for H atoms in a Si lattice. Our results for single H atoms are presented in the form of total-energy surfaces, providing immediate insight in stable positions and migration paths. We examine the stability of different charge states (H+, H0, H−) as a function of Fermi-level position, and its impli-cations for H diffusion in p-type vs. n-type material. The results are used to scrutinize and supplement existing understanding of experimental observations. We also study the co-operative interactions of several H atoms, and propose a novel mechanism for H-induced damage.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 104 , 1987 , 253
Copyright
Copyright © Materials Research Society 1988

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References

REFERENCES

1Johnson, M., Ponce, F. A., Street, R. A., and Nemanich, R. J., Phys. Rev. B 35, 4166 (1987).Google Scholar
2Pantelides, S. T., Appl. Phys. Lett. 50, 995 (1987).Google Scholar
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7 The use of symmetry in constructing total-energy surfaces for defects is described in detail in Bar-Yam, Y., Van de Walle, C. G., and Pantelides, S. T. (to be published).Google Scholar
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