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Cs adsorption on Si(001) surface: ab initio study

R. Shaltaf·E. Mete·S. Ellialtioglu
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Abstract

First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation coverage corresponds to 1 ML adsorption with two Cs atoms occupying the double layer model sites. While the 0.5 ML covered surface is of metallic nature, we found that 1 ML of Cs adsorption corresponds to saturation coverage and leads to a semiconducting surface. The results for the electronic behavior and surface work function suggest that adsorption of Cs takes place via polarized covalent bonding.

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R. Shaltaf, E. Mete, S. Ellialtioglu. 2005-11-10. Cs adsorption on Si(001) surface: ab initio study. https://doi.org/10.1103/physrevb.72.205415

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