Surface energetics and structure of the Ge wetting layer on Si(100)

M. J. Beck, A. Van De Walle, M. Asta

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59 Scopus citations


Ge deposited on Si(100) initially forms heteroepitaxial layers, which grow to a critical thickness of ∼3 MLs before the appearance of three-dimensional strain relieving structures. Experimental observations reveal that the surface structure of this Ge wetting layer is a dimer vacancy line (DVL) superstructure of the unstrained Ge(100) dimer reconstruction. In the following, the results of first-principles calculations of the thickness dependence of the wetting layer surface excess energy for the c(4 × 2) and 4 × 6 DVL surface reconstructions are reported. These results predict a wetting layer critical thickness of ∼3 MLs, which is largely unaffected by the presence of dimer vacancy lines. The 4 × 6 DVL reconstruction is found to be thermodynamically stable with respect to the c(4 × 2) structure for wetting layers at least 2 ML thick. A strong correlation between the fraction of total surface induced deformation present in the substrate and the thickness dependence of wetting layer surface energy is also shown.

Original languageEnglish
Article number205337
Pages (from-to)205337-1-205337-7
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
StatePublished - Nov 2004

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation under Program No. DMR-0102794, and made use of computing resources provided by NPACI at the University of Michigan. The authors also thank P. W. Voorhees for helpful discussions.

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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