Abstract
Using a first-principles pseudopotential method we have investigated Zn-induced features at the GaAs(1 1 0) surface. Zn was found to adsorb preferentially at Zn:Ga substitutional sites at the subsurface layer and over Ga surface atoms. Our ab initio calculations indicate that Zn induces pronounced features in the electronic structure of the GaAs(1 1 0) surface, as the presence of new surface states in the main gap region and changes in the surface states character when compared to the free surface case. Theoretical STM images show the presence of bright features related to the Zn:Ga substitutional sites at the subsurface layers in agreement with recent experimental works.
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