Regensburg 2025 – scientific programme
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O: Fachverband Oberflächenphysik
O 89: Metal and Semiconductor Substrates: Structure, Epitaxy and Growth
O 89.7: Talk
Thursday, March 20, 2025, 16:30–16:45, H8
Exploring surface properties of hexagonal Si and Ge — •Martin Keller1, Abderrezak Belabbes1,2, Jürgen Furthmüller1, Friedhelm Bechstedt1, and Silvana Botti1,3 — 1Friedrich-Schiller-Universität Jena, Germany — 2Sultan Qaboos University, Muscat, Oman — 3Ruhr Universität Bochum, Germany
We present ab initio calculations, using density functional theory in a slab geometry, that explore structural and electronic properties of the surfaces of hexagonal silicon and germanium, which are novel materials for active optoelectronic applications. We study the relaxed 1× 1 a, m, c and r-plane facets, who’s surface energies allow the creation of Wulff constructions of Si and Ge nanocrystals and wires. Our focus lies on understanding surface stability and its implications on material and device design, as well as the effects of the relaxation on the electronic properties. The comparison with experimental findings offers practical insights for substrate selection for thin film growth and the construction of heterostructures.
Keywords: surfaces; DFT; Si; Ge