Theoretical study of dangling-bond wires on the H-terminated Si surface

ÇAKMAK M., Srivastava G.

SURFACE SCIENCE, vol.532, pp.556-559, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 532
  • Publication Date: 2003
  • Doi Number: 10.1016/s0039-6028(03)00118-3
  • Journal Name: SURFACE SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.556-559
  • Gazi University Affiliated: Yes


We report results of density functional theory calculations on the structural and electronic properties for the dangling-bond wires on Si(001) with the (2 x 1), (2 x 2) and (4 x 1) surface reconstructions. For each surface reconstruction we have examined the characteristics of the Si dimer and the resulting band structure. We find that the system is semiconducting in nature for two of the various models considered: for the (2 x 2) reconstruction with the dangling-bond line parallel to Si dimers, and for the (4 x 1) reconstruction with alternate Si dimers being fully hydrogenated and fully empty. (C) 2003 Elsevier Science B.V. All rights reserved.