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Structure of 6H–SiC(0001) Surfaces fromAB-InitioCalculations

Author

Listed:
  • M. Sabisch

    (Institut für Theoretische Physik II, Universität Münster, Wilhelm-Klemm-Str. 10, D-48149 Münster, Germany)

  • P. Krüger

    (Institut für Theoretische Physik II, Universität Münster, Wilhelm-Klemm-Str. 10, D-48149 Münster, Germany)

  • A. Mazur

    (Institut für Theoretische Physik II, Universität Münster, Wilhelm-Klemm-Str. 10, D-48149 Münster, Germany)

  • J. Pollmann

    (Institut für Theoretische Physik II, Universität Münster, Wilhelm-Klemm-Str. 10, D-48149 Münster, Germany)

Abstract

We report the results ofab-initiocalculations of structural properties of hexagonal 6H–SiC(0001) surfaces. The calculations have been carried out self-consistently within local density approximation employing supercell geometries, smooth norm-conserving pseudopotentials in separable form and Gaussian orbital basis sets. We have investigated several structural models for adatom-induced$\sqrt{3}\times\sqrt{3}$reconstructions with adsorbed Si or C adatoms or trimers residing in threefold-symmetricT4orH3positions above Si- or C-terminated substrate surfaces, respectively. In the case of the Si-terminated substrate surface our results favor Si adatoms inT4sites as optimal configuration in very good agreement with experimental data. For the C-terminated substrate surface our results indicate that none of the investigated$\sqrt{3}\times\sqrt{3}$adatom or trimer configurations is the optimal surface structure.

Suggested Citation

  • M. Sabisch & P. Krüger & A. Mazur & J. Pollmann, 1998. "Structure of 6H–SiC(0001) Surfaces fromAB-InitioCalculations," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 5(01), pages 199-205.
    • Handle: RePEc:wsi:srlxxx:v:05:y:1998:i:01:n:s0218625x98000372
    DOI: 10.1142/S0218625X98000372
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