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Contributions to Silicon-Hydrogen Bond-Stretching Frequency in Amorphous Si Alloys

Published online by Cambridge University Press:  21 February 2011

Z. Jing ,
J. L. Whitten  and
G. Lucovsky
Z. Jing
Affiliation:
Department of Physics and Chemistry, NC State University, Raleigh, NC 27695–8202.
J. L. Whitten
Affiliation:
Department of Physics and Chemistry, NC State University, Raleigh, NC 27695–8202.
G. Lucovsky
Affiliation:
Department of Physics and Chemistry, NC State University, Raleigh, NC 27695–8202.
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Abstract

We have performed ab initio calculations and determined the bond-energies and vibrational frequencies of Si-H groups that are: i) attached to Si-atoms as their immediate, and also more distant neighbors; and ii) attached to three O-atoms as their immediate neighbors, but are connected to an all Si-atom matrix. These arrangements simulate bonding geometries on Si surfaces, and the calculated frequency for i) is in good agreement with that of an Si-H group on an Si surface. To compare these results with a-Si:H alloys it is necessary to take into account an additional factor: the effective dielectric constant of the host. We show how to do this, demonstrating the way results of the ab initio calculations should then be compared with experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 258: Symposium A – Amorphous Silicon Technology – 1992 , 1992 , 287
Copyright
Copyright © Materials Research Society 1992

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References

REFERENCES

1. Tsu, D. V., Lucovsky, G., and Davidson, B. N., Phys. Rev. B40, 1795 (1989).CrossRefGoogle Scholar
2. Whitten, J. L. and Pakkanen, T. A., Phys. Rev. B21, 4357 (1980).CrossRefGoogle Scholar
3. Whitten, J. L., Phys. Rev. B24, 1810 (1981).CrossRefGoogle Scholar
4. Cremaschi, P. and Whitten, J. L., Surf. Sci. 149, 273 (1985).CrossRefGoogle Scholar
5. Dunning, T. H. Jr, and Hay, P. J., Methods of Electronic Structure Theory, Volume 3 (Plenum Press, New York, 1977), p. 1.Google Scholar
6. Chattopadhyay, A., Madhavan, P. V., Whitten, J. L., Fischer, C. R. and Batra, I. P., Molecular, J. Structure (Theochem), 163, 63 (1988).CrossRefGoogle Scholar
7. to be published.Google Scholar
8. Whitten, J. L., J. Chem. Phys. 44, 359 (1966).CrossRefGoogle Scholar
9. Ho, P., Coltrin, M. E., Binkley, J. S., and Melius, C. F., J. Phys. Chem. 89, 4647 (1985).CrossRefGoogle Scholar
10. Lucovsky, G., Solid State Commun. 29, 571 (1979).CrossRefGoogle Scholar
11. Brodsky, M. H., Cardona, M., and Cuomo, J. J., Phys. Rev. B16, 3556 (1977).CrossRefGoogle Scholar
12. Jing, Z., Whitten, J. L. and Lucovsky, G., Phys. Rev. B, accepted.Google Scholar