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

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2005-11-01

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Shaltaf, R
Mete, E
Ellialtıoğlu, Süleyman Şinasi

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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.

Subject Keywords

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/52184

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.72.205415

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

R. Shaltaf, E. Mete, and S. Ş. Ellialtıoğlu, “Cs adsorption on Si(001) surface: An ab initio study,” PHYSICAL REVIEW B, pp. 0–0, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52184.