BPCPPDYSOE21 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 2: Molecular Electronics - organized by Derck Schlettwein (Justus Liebig University Giessen, Giessen)

CPP 2.10: Talk

Monday, March 22, 2021, 12:40–13:00, CPPa

Impact of electron-phonon-interaction on transport in organic molecular crystals: Naphthalene as a case study — •Konrad Merkel, Michel Panhans, Sebastian Hutsch, and Frank Ortmann — Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden

Understanding charge carrier transport in organic semiconductors is a key requirement for developing advanced electronic and opto-electronic devices such as OLEDs, OFETs and organic solar cells. However the general transport mechanism remains unclear. It is widely believed that electron-phonon-interaction plays an important role, due to the large fluctuations in the electronic coupling associated to the van-der-Waals-bonds between adjacent molecules. The interaction leads to a subtle interplay of scattering and phonon-assisted transport. Within the Kubo formalism, we derive a simulation technique, where we model the low-frequency phonon modes as local and non-local disorder in a tight-binding scheme and where all material parameters are calculated from density functional theory. We study the impact of such modes in naphthalene and compare our results to studies from literature.