Energetics of substitutional carbon in hydrogenated Si(100)

Ph Sonnet, Annabella Selloni, L. Stauffer, A. De Vita, Roberto Car

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5 Scopus citations

Abstract

We present first-principle total-energy calculations of carbon incorporation in the hydrogen-saturated Si(100)2H-1 × 1 surface. A large variety of atomic configurations involving one, two, and four substitional C impurities in surface and subsurface sites is considered. While carbon incorporation in the surface layer is energetically favored, C-C interactions play an important role and can stabilize configurations that would be otherwise unlikely, particularly configurations with carbon atoms in the 5th layer, as observed in recent x-ray photoelectron-spectroscopy experiments.

Original languageEnglish (US)
Article number085322
Pages (from-to)853221-853226
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number8
StatePublished - Feb 15 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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