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

Usanmaz D., ÇAKMAK M., Ellialtioglu S.

SURFACE SCIENCE, cilt.603, sa.17, ss.2683-2687, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 603 Sayı: 17
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1016/j.susc.2009.07.002
  • Dergi Adı: SURFACE SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2683-2687
  • Anahtar Kelimeler: Density functional theory, GaAs surface, Adsorption, Segregation, Reconstruction, MOLECULAR-BEAM EPITAXY, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, SEMICONDUCTOR SURFACE, BASIS-SET, RECONSTRUCTION
  • Gazi Üniversitesi Adresli: Evet

Özet

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.