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On the Possibility of Passivation of Si(100) by Adsorption of Group-VI Atoms

Published online by Cambridge University Press:  16 February 2011

Efthimios Kaxiras
Efthimios Kaxiras*
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington DC 20375
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Abstract

The possibility of passivating the Si(100) surface by adsorption of Group-VI atoms (S and Se) is investigated through first-principles calculations. The structure of the ideal (1×1) configuration with the Si surface dangling bonds saturated by full monolayer coverage is examined in detail. The Group-VI adsorbates form covalent bonds to the substrate with bond-lengths very close to the sums of the covalent radii. The bond-angles are larger than in bulk configurations of the Group-VI elements. The ideal (1×1) configuration gives rise to a surface electronic state with large dispersion spanning the entire band-gap of Si. Deviations from this configuration by in-phase or out-of-phase tilting of the adsorbate atoms result in energy costs which can give qualitative information on the relative strength of adsorbate-adsorbate and adsorbate-substrate interactions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 143
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

[1] For a review see Brillson, L. J., Surf. Sci. Rep., 2, 123 (1982).Google Scholar
[2] Nichols, J. M., Reihl, B. and Northrup, J. E., Phys. Rev. B 35, 4137 (1987).Google Scholar
[3] Nogami, J., Park, S. and Quate, C. F., Phys. Rev. B 36, 6221 (1987).Google Scholar
[4] Hamers, R. J. and Demuth, J. E., Phys. Rev. Lett. 60, 2527 (1988).Google Scholar
[5] Uhrberg, R. I. G. Bringans, R. D., Olmstead, M. A., Bachrach, R. Z. and Northrup, J. E., Phys. Rev. B 35, 3945 (1987).Google Scholar
[6] Martensson, P., Meyer, G., Amer, N. M., Kaxiras, E. and Pandey, K. C., IBM Research Report 15045 (1989).Google Scholar
[7] Harrison, W. A., Electronic Structure and the Properties of Solids, (W. H. Freeman and Co., San Francisco, 1980), pp. 194–197.Google Scholar