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Origin of the different reconstructions of diamond, Si, and Ge(111) surfaces
F Bechstedt1, A A Stekolnikov, J Furthmüller
1Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, 07743 Jena, Germany.
Physical Review Letters
|July 20, 2001
Abstract:
Ab initio calculations of the 2x1, c(2x8), and 7x7 reconstructions of the diamond, Si, and Ge(111) surfaces are reported. The pi-bonded chain, adatom, and dimer-adatom-stacking fault models are studied to understand the driving forces for a certain reconstruction. The resulting energetics, geometries, and band structures are compared for the elemental semiconductors with different atomic sizes, and chemical trends are derived. We show why the lowest-energy reconstructions are different for the group-IV materials considered.