Berlin 2012 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 24: Poster Session: Ge/Si/SiC / III - V Semiconductors

HL 24.25: Poster

Montag, 26. März 2012, 16:00–19:00, Poster D

High throughput investigation of the thermoelectric properties of Si based compounds — •Ingo Opahle, Georg K. H. Madsen, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Bochum, Germany

We have investigated the structural stability and electronic structure of a series of known and hypothetical Si based compounds. Calculations are performed in the framework of density functional theory using a recently developed High Throughput Environment (HTE). The HTE calculations are used for an efficient screening of candidate structures for enhanced thermoelectric properties. We discuss trends in the structural stability as well as the electronic and transport properties. Furthermore, details of the HTE implementation like an efficient pre-screening of trial structures will be discussed.