Theoretical analysis of semiconductor surface passivation by adsorption of alkaline-earth metals and chalcogens

Srivastava G. P., AlZahrani A. Z., Usanmaz D.

APPLIED SURFACE SCIENCE, vol.258, no.21, pp.8377-8386, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 258 Issue: 21
  • Publication Date: 2012
  • Doi Number: 10.1016/j.apsusc.2012.03.166
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.8377-8386
  • Keywords: Semiconductor surface passivation, Atomic adsorption, Pseudopotential theory, Density functional theory, CA-INDUCED RECONSTRUCTIONS, ELECTRONIC-STRUCTURE, GAAS(001) SURFACES, SI(111) SURFACE, MODEL, DIFFRACTION, BA, DENSITY, X-1, SR
  • Middle East Technical University Affiliated: Yes


We begin with the concept of semiconductor surface passivation by adsorption of sub-monolayer atomic coverages. We then present a theoretical analysis of structural reconstruction and passivating behaviour of semiconductor surfaces upon sub-monolayer adsorption of alkaline-earth metals (group II atoms) and chalcogens (group VI atoms). Specific results are presented from first-principles calculations for Ca adsorption on Si(0 0 1) and Si(1 1 1), and S adsorption on GaAs(0 0 1). The role of chemical species of adsorbate and surface atoms in achieving different degrees of passivation is highlighted. (c) 2012 Elsevier B.V. All rights reserved.