SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Molecular Electronics and Excited State Properties (joint session CPP/TT)

CPP 28.2: Vortrag

Mittwoch, 29. März 2023, 09:45–10:00, GÖR 226

Dynamic Charge-Transport and Charge-Transfer Regimes for Electron-Phonon-Coupled Molecular Systems — •Michel Panhans, Sebastian Hutsch, and Frank Ortmann — Department of Chemistry, TU München

Different approaches for charge transport in organic solids exist but they differ significantly in the described physics of the electron-phonon coupling. In our recent work, we investigate the charge-transfer dynamics, the fading of transient localization (TL) and the formation of polarons for a large range of vibration frequencies and temperatures in the phase space of the two-site Holstein model. The combined numerical and analytical method is based on the time-domain Kubo formula of electrical conductivity to describe the highly correlated electron-phonon dynamics from femtoseconds to very large time scales, reaching nanoseconds. We identify three charge-transport regimes, which are TL, soft gating, and polaron transport. Of particular interest is the built up of correlations between the electronic motion and the nuclei manifesting in the crossover between TL and polaron transport. We find, that the transition between these two limiting cases is seamless at all temperatures and all adiabatic ratios even for the low-frequency vibrational modes that were often considered to be frozen.