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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 49: Poster Session II
CPP 49.35: Poster
Dienstag, 17. März 2020, 14:00–16:00, P1A
Modelling of anharmonic properties and thermal conductivity in organic semiconductors — •Fabian Hauptmann1, Sandro Wieser1, Tomas Kamencek1, Natalia Bedoya-Martinez2, Rochus Schmid3, Johannes Peter Dürholt3, and Egbert Zojer1 — 1Institute for Solid State Physics, Graz University of Technology, NAWI Graz, Petersgasse 16, 8010 Graz, Austria — 2Materials Center Leoben, Roseggerstraße 12, 8700 Leoben, Austria — 3Computational Materials Chemistry group, Ruhr-Universität Bochum, Universitätsstraße 150, Bochum 44801, Germany
Thermal transport is important for most practical applications of functional materials. In (opto)electronic devices, it is typically desirable that materials dissipate heat as efficiently as possible. Conversely, for special purposes, like thermoelectric energy conversion, a low thermal conductivity is crucial. Organic semiconductors(OSC) are particularly relevant for optoelectronic applications, which is exemplified by their commercially successful use in displays for many devices. Moreover, OSCs have also been explored as promising candidates for thermoelectric applications. A central aspect for understanding thermal transport in OSCs is to realize, how the thermal conductivity and the structure of an OSC material are interrelated. In this work we parametrize advanced, system-specific force fields analogous to MOF-FF for a range of different acene-based OSC materials, to study their thermal expansion and thermal transport properties by using MD simulations. Our results, where available, are compared to experimental data.