Theoretical study of the GaAs(110)-(1x1)-H2S surface

Cakmak M., Srivastava G.

SURFACE SCIENCE, vol.402, pp.658-662, 1998 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 402
  • Publication Date: 1998
  • Doi Number: 10.1016/s0039-6028(97)00931-x
  • Journal Name: SURFACE SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.658-662
  • Gazi University Affiliated: Yes


Ab initio calculations, based on pseudopotentials and the density functional theory, are performed for H2S adsorption on the GaAs(110)-(1 x 1) surface to investigate atomic geometry, electronic states and bonding within the "dissociative adsorption model". We find that the fundamental band gap is free of surface states, indicating that the adsorption of H2S passivates the GaAs(110) surface, in agreement with recent experimental results. We also find two characteristic electronic states in the bulk stomach gap region, due to the bonding between As and H+, and between Ga and SH-. The energy location of these states is in good agreement with angle-resolved photoelectron emission data. (C) 1998 Elsevier Science B.V. All rights reserved.