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HL: Fachverband Halbleiterphysik

HL 2: Electronic Structure Theory

HL 2.2: Vortrag

Montag, 14. März 2011, 10:30–10:45, POT 51

Many Body calculations of Band offsets in III-V semiconductors heterostructures — •Pierre-Yves Prodhomme and Gabriel Bester — Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany.

Band offset are widely used to predict quantum properties of solid states. However most of the time these quantities are not calculated directly but rather rely on model for taking into account the effect of structure deformation on the band structure and a transitivity relation is assumed. Here we calculate directly the band offset of III-V heterostructures within the Many Body Perturbation Theory (in particular the GW approximation) for different strained unit cells in the stack. We propose different conditions under which the DFT computation and the deformation potential model are sufficient to obtain accurate band offsets in the case of III-V semiconductors. The validity of the transitivity relation according to the type of deformation and the type of semiconductor is discussed.