BPCPPDYSOE21 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 6: Poster Session I - Molecular Electronics and Wetting
CPP 6.3: Poster
Montag, 22. März 2021, 16:30–18:30, CPPp
Solid-state effects in the electronic and optical properties of donor-acceptor co-crystals — •Michele Guerrini1,2, Ana M. Valencia1,2, and Caterina Cocchi1,2 — 1Carl von Ossietzky Universität Oldenburg, Institute of Physics, 26129 Oldenburg, Germany — 2Humboldt-Universität zu Berlin, Physics Department and IRIS Adlershof, 12489 Berlin,Germany
In the framework of density functional theory and many-body perturbation theory, we investigate the role of solid-state effects (SSEs) in the electronic and optical properties of a donor-acceptor (DA) co-crystal composed of quarterthiophene donor molecules p-doped by (fluorinated)-tetracyanoquinodimethane. We find that the hybridization of the frontier electronic states is hindered along specific directions in the crystal cell, in favor of segregated states. We rationalize this behavior in terms of wave-function delocalization in the co-crystals competing and prevailing over the local interactions at the DA interfaces[1,2].
The anisotropic optical absorption spectra of the co-crystals are highly anisotropic and are dominated by a bright charge-transfer exciton at lowest-energy polarized along the direction of the DA stacks.
Our result contribute to rationalize the fundamental mechanisms ruling the formation of charge-transfer excitons in DA co-crystals.
[1] A M Valencia and C Cocchi, JPCC 2019, 123, 9617
[2] A M Valencia; M Guerrini and C Cocchi, PCCP 2020, 22, 3527