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

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

doi:10.1103/PhysRevB.70.205337

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

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

Research output: Contribution to journal › Article › peer-review

59 Scopus citations

Abstract

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 language	English
Article number	205337
Pages (from-to)	205337-1-205337-7
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	70
Issue number	20
DOIs	https://doi.org/10.1103/PhysRevB.70.205337
State	Published - 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.

Funding

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.

Funders	Funder number
NPACI
Michigan Retirement Research Center, University of Michigan
Directorate for Mathematical and Physical Sciences	DMR-0102794
Directorate for Mathematical and Physical Sciences
U.S. Department of Energy Chinese Academy of Sciences Guangzhou Municipal Science and Technology Project Oak Ridge National Laboratory Extreme Science and Engineering Discovery Environment National Science Foundation National Energy Research Scientific Computing Center National Natural Science Foundation of China	DMR-0102794
U.S. Department of Energy Chinese Academy of Sciences Guangzhou Municipal Science and Technology Project Oak Ridge National Laboratory Extreme Science and Engineering Discovery Environment National Science Foundation National Energy Research Scientific Computing Center National Natural Science Foundation of China

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.70.205337

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title = "Surface energetics and structure of the Ge wetting layer on Si(100)",

abstract = "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.",

author = "Beck, \{M. J.\} and \{Van De Walle\}, A. and M. Asta",

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.",

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T1 - Surface energetics and structure of the Ge wetting layer on Si(100)

AU - Beck, M. J.

AU - Van De Walle, A.

AU - Asta, M.

N1 - 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.

PY - 2004/11

Y1 - 2004/11

N2 - 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.

AB - 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.

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

Abstract

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