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


Ozkaya S., Usanmaz D., ÇAKMAK M. , Alkan B., Ellialtioglu S.

JOURNAL OF APPLIED PHYSICS, vol.115, no.16, 2014 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 115 Issue: 16
  • Publication Date: 2014
  • Doi Number: 10.1063/1.4872248
  • Title of Journal : JOURNAL OF APPLIED PHYSICS

Abstract

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.