Regensburg 2025 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Poster Session I

CPP 15.50: Poster

Monday, March 17, 2025, 19:00–21:00, P4

Photoinduced charge transfer and photophysics of functionalized Diethienopyrrole molecules from first principles — •Jannik Theile, Caterina Cocchi, and Michele Guerrini — Physics Department and Center for Nanoscale Dynamics, Carl von Ossietzky Universität Oldenburg, D-26129 Oldenburg, Germany

Donor-acceptor compounds are key components in organic electronics due to their tunable electronic and optical properties. In this work based on time-dependent density functional theory, we examine diethienopyrrole molecules, which act as electron donors, covalently combined with electron-acceptor units, focusing on their charge transfer dynamics induced by femtosecond laser excitations.
In the current symmetric molecule configuration, we find strong fluctuation patterns of the charge after laser excitation across both intensities and with and without nuclear motion, exceeding the initial changes of charge induced by laser excitation and the charge transfer (CT) remains insufficient and inconsistent throughout time evolution. Further considerations include asymmetric molecule configuration.

Keywords: donor-acceptor compounds; Photoinduced charge transfer; time-dependent density functional theory; excitation dynamics