Ab initio study of the adsorption and desorption of Se on the Si(0 0 1) surface

ÇAKMAK M., Srivastava G., Ellialtıoğlu S. Ş., Çolakoǧlu K.

Surface Science, cilt.507-510, ss.29-33, 2002 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 507-510
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0039-6028(02)01170-6
  • Dergi Adı: Surface Science
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.29-33
  • Anahtar Kelimeler: density functional calculations, silicon, chalcogens, low index single crystal surfaces, SULFUR ADSORPTION, RESTORATION, GE(100), STATE
  • TED Üniversitesi Adresli: Hayır

Özet

The adsorption and desorption of Se on the Si(0 0 1) surface are investigated, based upon the ab initio pseudopotential calculations. Following a recent experimental work, three different adsorption models have been studied: 1/2 ML of Se on the Si-Si dimer with a bridge position within the (1 × 2) surface reconstruction, 1 ML of Se sitting above the topmost Si atoms in bridge absorption site within the (1 × 1) surface reconstruction, and 2 ML of Se half of which is embedded into the Si bulk near the surface within the (1 × 1) surface reconstruction. For 1/2 ML, we have found that the vertical displacement between the Se atom and Si-Si dimer is 1.97 Å, close to the experimentally measured value of 2.10 Å. For 1 ML, the vertical displacement between the Se atom and the Si atoms is 1.41 Å, somewhat smaller than the experimentally measured value of 1.60 Å. For 2 ML, upon relaxation, the embedded Se atoms have diffused upwards. Our results are analysed to provide support to a recent experimental study of desorption of Se from the surface. © 2002 Elsevier Science B.V. All rights reserved.