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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

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