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

Phys. Rev. B 72, 205415 (2005) 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.