Berlin 2012 – scientific programme

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DS: Fachverband Dünne Schichten

DS 41: Thermoelectric materials III: Heterostructures (Focused session – Organizers: Meyer, Heiliger)

DS 41.1: Talk

Friday, March 30, 2012, 09:30–09:45, H 2032

Phonon transport from ab initio in ZnO_1−xS_x and ZnS_1−xO_x — Michael Bachmann, •Michael Czerner, Saeideh Edalati-Boostan, and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392, Germany

We present results from ab initio calculations of ZnO_1−xS_x and ZnS_1−xO_x. We focus our investigations on the Phonondensity of states and the inter atomic force constants in these systems. Furthermore the inter atomic force constants are used in an atomistic Green’s function method [1] to obtain the phonon transmission function of the system. The transmission function can then be used to calculate the thermal lattice conductance within the linear response regime. Having the lattice conductance we can estimate the usability of such systems for thermoelectric applications.