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

M. Sabisch, P. Krüger, A. Mazur and J. Pollmann
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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

Surface Review and Letters (SRL), 1998, vol. 05, issue 01, 199-205

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.

Date: 1998
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DOI: 10.1142/S0218625X98000372

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