SKM 2023 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 36: Organic Electronics and Photovoltaics II (joint session CPP/HL)

CPP 36.4: Talk

Wednesday, March 29, 2023, 15:45–16:00, GÖR 226

Time-consistent hopping, transient localization, and polarons - new insights and approaches for carrier transport in organic crystals — Sebastian Hutsch, Michel Panhans, and •Frank Ortmann — Technische Universität München, Germany

Charge transport in organic semiconductors is affected by the complex interplay of electronic degrees of freedom and molecular vibrations. This is further complicated due to the rich vibrational spectrum of these materials with mode energies covering two orders of magnitude. If the electronic coupling between molecules is small, hopping approaches are a popular choice to model charge transport for which we have recently derived a time-consistent hopping theory. [1]

Similarly, for high-mobility materials a recent improvement has been realized based on a mode-specific treatment of molecular vibrations. This leads to an unprecedented level of accuracy for the prediction of the carrier mobility for a large number of systems. [2] I will finally discuss physically motivated predictors with a very good correlation to the mobility and low computational costs.

[1] S. Hutsch, M. Panhans and F. Ortmann, Phys. Rev. B. 104, 054306 (2021).

[2] S. Hutsch, M. Panhans and F. Ortmann, npj Comput. Mater. 8, 228 (2022).