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

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Shaltaf R., Mete E., Ellialtioglu S.

PHYSICAL REVIEW B, vol.72, no.20, 2005 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 72 Issue: 20
  • Publication Date: 2005
  • Doi Number: 10.1103/physrevb.72.205415
  • Journal Name: PHYSICAL REVIEW B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Middle East Technical University Affiliated: Yes


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.