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Theoretical analysis of semiconductor surface passivation by adsorption of alkaline-earth metals and chalcogens

2012-08-15
Srivastava, G. P.
AlZahrani, A. Z.
Usanmaz, D.
We begin with the concept of semiconductor surface passivation by adsorption of sub-monolayer atomic coverages. We then present a theoretical analysis of structural reconstruction and passivating behaviour of semiconductor surfaces upon sub-monolayer adsorption of alkaline-earth metals (group II atoms) and chalcogens (group VI atoms). Specific results are presented from first-principles calculations for Ca adsorption on Si(0 0 1) and Si(1 1 1), and S adsorption on GaAs(0 0 1). The role of chemical species of adsorbate and surface atoms in achieving different degrees of passivation is highlighted.