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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 13: Molecular Electronics and Excited State Properties I
CPP 13.3: Vortrag
Montag, 17. März 2025, 17:45–18:00, H38
Charge and energy transfer mechanisms in a singlet fission donor-acceptor complex — •Karin S. Thalmann1, Johan E. Runeson1, Pedro B. Coto2, and Michael Thoss1 — 1Institute of Physics, University of Freiburg, Germany — 2Spanish National Research Council (CSIC), Madrid, Spain
Singlet fission is a photophysical process transforming a singlet excited electronic state to two triplet states [1]. Thus, materials exhibiting singlet fission have the potential to increase the efficiency of solar cells. Adding an acceptor to a singlet fission active molecule enables the extraction of charges and excitation energy. In our work, we study a diazadiborine dimer as donor [2] and tetracyanoquinodimethane as acceptor molecule. Using ab initio multireference perturbation theory calculations, we build a vibronic model Hamiltonian and further perform quantum dynamical [3] and mixed quantum-classical simulations [4] to analyse the charge and energy transfer dynamics in the complex. With our techniques, we characterise competing charge and energy transfer processes as well as intramolecular and intermolecular singlet fission. The analysis reveals the role of the different electronic states and vibrational modes in the dynamics of the donor-acceptor complex.
[1] M. B. Smith et al., Chem. Rev. 110, 6891-6936 (2010).
[2] T. Zeng, J. Phys. Chem. Lett. 7, 4405-4412 (2016).
[3] S. R. Reddy et al., J. Phys. Chem. Lett. 9, 5979-5986 (2018).
[4] J. E. Runeson et al., J. Chem. Phys. 159, 094115 (2023).
Keywords: Singlet fission; Donor-acceptor complex; Quantum dynamical simulations; Mixed quantum-classical simulations; Transfer mechanisms