Energetics of surface and subsurface carbon incorporation in Si(100)

Ph Sonnet, L. Stauffer, Annabella Selloni, A. De Vita, Roberto Car, R. Car, L. Simon, M. Stoffel, L. Kubler

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


We have studied the initial stages of carbon incorporation in Si(100) by means of first principles calculations for a large variety of atomic configurations involving n=1-4 substitutional C impurities in surface and subsurface sites of a c(4×4) surface cell. For n=2 and 4, mixed configurations, with half of the C atoms at the surface and the others in α sites of the fourth layer, are found to be energetically favored, suggesting that carbon penetration in the subsurface region already takes place at low coverages. Calculated C 1s core binding energies for these mixed configurations agree well with x-ray photoelectron spectroscopy results for the c(4×4) reconstructed surface.

Original languageEnglish (US)
Pages (from-to)6881-6884
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
StatePublished - Sep 15 2000

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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