Regensburg 2002 – wissenschaftliches Programm

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O: Oberflächenphysik

O 13: Postersitzung (Adsorption an Oberfl
ächen, Elektronische Struktur, Magnetismus in reduzierten Dimensionen, Epitaxie und Wachstum, Halbleiteroberfl
ächen und -grenzfl
ächen, Organische Dünnschichten)

O 13.64: Poster

Montag, 11. März 2002, 18:00–21:00, Bereich C

Ge, Si and diamond (113) surfaces: a first principles study. — •Andrey Stekolnikov, Jürgen Furthmüller, and Friedhelm Bechstedt — Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und Theoretische Optik, Max-Wien-Platz 1, D-07743 Jena

The (113) surfaces of group-IV semiconductors are of much interest from both the fundamental and the applied point of view. Observations of (113) facets on Ge nanocrystals grown on Si and SiC require knowledge about their surface energy and comparison with other surface orientations. We study different reconstructions (including adatom- dimer and interstitial models) of clean (113) surfaces of Ge, Si, and C using an ab-initio plane-wave-pseudopotential code. While the (3x2) interstitial model is confirmed as the most stable reconstruction in the case of Ge and Si, for diamond the (3x1) adatom-dimer structure is found. The band structures of all reconstructed and relaxed surfaces are calculated. We show that the surface energies of (113) surfaces are close to the values found for the low-index surfaces. Finally, Wulff constructions are presented for the equilibrium shapes of Ge, Si and diamond crystals, demonstrating the importance of (113) facets.