Ab initio study of the one-monolayer Sb/Ge (001) interface

Shaltaf R., ÇAKMAK M., Mete E., Srivastava G., Ellialtıoğlu S. Ş.

SURFACE SCIENCE, cilt.566, ss.956-960, 2004 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 566
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.susc.2004.06.036
  • Dergi Adı: SURFACE SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.956-960
  • Anahtar Kelimeler: density functional calculations, surface electronic phenomena (work function, surface potential, surface states, etc.), chemisorption, surface stress, germanium, antimony, DIMERS
  • TED Üniversitesi Adresli: Hayır

Özet

The surface stress and energetics of the clean-, Sb-adsorbed-, and Sb-interdiffused-Ge(001) surfaces have been calculated using the ab initio density functional method. It is found that interdiffusion of Sb into deeper layers of Ge(001) leads to a more isotropic surface stress but corresponds to a higher total energy configuration. As a result of competition between stress relief and energy gain, the surface with all the Sb atoms adsorbed on the top of Ge(001) surface layer is predicted to have a less ordered geometry. (C) 2004 Elsevier B.V. All rights reserved.