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

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

2005-04-05

arxiv.org/abs/cond-mat/0504088v2

Phys. Rev. B 72, 205415 (2005)

Physics

Condensed Matter

Strongly Correlated Electrons

8 pages, 7 figures

Scientific paper

10.1103/PhysRevB.72.205415

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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