Co on the H-passivated Si(001) surface: Density-functional calculations

TAYRAN C., ÇAKMAK M.

PHYSICA B-CONDENSED MATTER, cilt.542, ss.44-50, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 542
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.physb.2018.03.037
  • Dergi Adı: PHYSICA B-CONDENSED MATTER
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.44-50
  • Anahtar Kelimeler: Density functional theory, Adsorption, Silicon, Surface, Electronic structure, Chemical potential, SCANNING-TUNNELING-MICROSCOPY, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, SI(100) SURFACE, SI(111) SURFACES, PHASE-TRANSITION, ATOMIC-STRUCTURE, BASIS-SET, GROWTH, RECONSTRUCTIONS
  • Gazi Üniversitesi Adresli: Evet

Özet

We have presented an atomic and electronic structures, as well as chemical bonding of Co on the bare, partially H-passivated, and fully H-passivated Si(001)-(2x2) surface using density functional theory. There have been considered three different sites for Co on the surface; (1) an l-site (Co bonded to the lower lying Si-dimer component), (2) an h-site (Co bonded to the higher lying Si-dimer component), and (3) an i-site (intrarow position between adjacent Si dimer rows). The calculations indicate that for the i-site, the Co atom is located at nearly the same height as the Si dimers towards the vicinal region on the bare and partially H-passivated Si(001) surface. For all the remaining cases studied here, the Co atom prefers to stay at the subsurface site.