Theoretical investigation of charge accumulation layer on the Bi-induced InAs(111)-(2 x 2) surface

Date

2014-04-28

Author

Ozkaya, S.
Usanmaz, D.
ÇAKMAK, MELEK
Alkan, B.
Ellialtıoğlu, Süleyman Şinasi

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Based on pseudopotential method and density functional theory, we have investigated the stability, atomic geometry, and detailed electronic structures for Bi adsorbates on the InAs(111)-(2 x 2) surface with three different sites: (i) T-4 (Bi trimer centered on T-4 site), (ii) H-3 (Bi trimer centered on H-3 site), and (iii) T-4-H-3 (which is formed by trimers with opposite orientations: one centered on a T-4 site and the other on a H-3). Our total energy calculations suggest that adsorption on the T-4-H-3 site is the energetically most stable structure among the proposed structures. The electronic band structure calculations reveal the existence of an accumulation layer between InAs(111) surface and Bi adatoms for T-4-H-3. Charge density difference results indicate significant amount of the charge accumulation on the Bi/InAs interface. (C) 2014 AIP Publishing LLC.

Subject Keywords

General Physics and Astronomy

URI

https://hdl.handle.net/11511/62960

Collections

Graduate School of Natural and Applied Sciences, Article