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HL: Fachverband Halbleiterphysik

HL 79: Poster: New Materials

HL 79.27: Poster

Donnerstag, 23. März 2017, 15:00–19:00, P2-OG3

Electronic properties of the thermoelectric Mg2X (X=Si,Ge,Sn)-based alloys — •Juan Guerra, Carsten Mahr, Marcel Giar, Michael Czerner, and Christian Heiliger — Justus Liebig University Giessen, Institut für Theoretische Physik, Giessen, Germany

Since there has been recent research interest in Mg2X based alloy systems for thermoelectric applications, we present an ab initio description of electronic properties in the cases of X=Si, Ge, and Sn. Due to a reported importance of spin-orbit coupling we model the system using a fully relativistic implementation of the density functional theory (DFT) based Korringa-Kohn-Rostocker (KKR) Green's function method in conjunction with the coherent potential approximation (CPA), which allows us to efficiently account for scattering processes in substitutional alloys. Using our calculation scheme we extract parameters important for transport modelling, e.g. band gaps, charge carrier effective masses and velocities