Atomic and electronic structure of group-IV adsorbates on the GaAs(001)-(1 x 2) surface

Usanmaz D., ÇAKMAK M. , Ellialtioglu S.

SURFACE SCIENCE, vol.603, no.17, pp.2683-2687, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 603 Issue: 17
  • Publication Date: 2009
  • Doi Number: 10.1016/j.susc.2009.07.002
  • Title of Journal : SURFACE SCIENCE
  • Page Numbers: pp.2683-2687


Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic and electronic structure of the group-IV adsorbates (C, Si, Ge, Sn, and Pb) on the GaAs(001)-(1 x 2) surface considered in two different models: (i) non-segregated Ga-IV-capped structure and (ii) segregated structure in which the group-IV atoms occupying the second layer while the As atom floats to the surface. The non-segregated structure is energetically more favorable than the segregated structure for Sn and Pb, whereas it is the other way around for C, Si, and Ge. (C) 2009 Elsevier B.V. All rights reserved.