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

Shaltaf, R
Mete, E
Ellialtıoğlu, Süleyman Şinasi
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 energy bands spectra of the 0.5 ML covered surface is of metallic nature, we found that 1 ML Cs adlayer 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. The nature of the Cs-Si bond shows a hybrid character of s-p type implying a limited charge transfer from the adsorbate to the substrate.

Citation Formats
R. Shaltaf, E. Mete, and S. Ş. Ellialtıoğlu, “Cs adsorption on Si(001) surface: An ab initio study,” PHYSICAL REVIEW B, vol. 72, no. 20, pp. 0–0, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52184.