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

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 × 2) surface with three different sites: (i) T{sub 4} (Bi trimer centered on T{sub 4} site), (ii) H{sub 3} (Bi trimer centered on H{sub 3} site), and (iii) T{sub 4}–H{sub 3} (which is formed by trimers with opposite orientations: one centered on a T{sub 4} site and the other on a H{sub 3}). Our total energy calculations suggest that adsorption on the T{sub 4}–H{sub 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{sub 4}–H{sub 3}. Charge density difference results indicate significant amount of the charge accumulation on the Bi/InAs interface.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Department of Physics, Aksaray University, 68100 Aksaray (Turkey)
  2. Physics Program, Middle East Technical University, Northern Cyprus Campus, Kalkanlı, Güzelyurt, KKTC, Mersin 10 (Turkey)
  3. Department of Physics, Gazi University, 06500 Ankara (Turkey)
  4. Department of Engineering Physics, Faculty of Engineering, Ankara University, 06100 Ankara (Turkey)
  5. Basic Sciences Unit, TED University, Kolej, 06420 Ankara (Turkey)
Publication Date:
OSTI Identifier:
22273522
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; BISMUTH; CHARGE DENSITY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; INDIUM ARSENIDES; INTERFACES; LAYERS; PHASE STABILITY; POTENTIALS; SURFACES