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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Poster Session I
CPP 17.25: Poster
Monday, March 27, 2023, 18:00–20:00, P3
Electronic structure of singlet fission donor-acceptor complexes — •Karin S. Thalmann1, Pedro B. Coto2, and Michael Thoss1 — 1Institute of Physics, University of Freiburg, Germany — 2Spanish National Research Council (CSIC), Madrid, Spain
Singlet fission (SF) is a photophysical process in molecular materials describing the spin-allowed conversion of a singlet exciton to two triplet excitons [1]. Due to its ability to multiply charge carriers and its potential usage in solar cells to circumvent the Shockley-Queisser limit [2,3], SF has received significant attention recently. For future applications in energy conversion, the molecule exhibiting SF has to be combined with an electron acceptor to extract the energy of the two triplet excitons. As an example, we consider the complex of two covalently linked diazadiborine chromophore units as the SF exhibiting donor and tetracyanoquinodimethane as the acceptor molecule. Using multireference perturbation theory techniques, we analyze the electronic structure of the complex, in particular the electronically excited states, which include locally excited, charge transfer, and multiexcitonic states. Furthermore, we study the influence of the acceptor on the electronic structure of the donor molecule.
[1] M. B. Smith, J. Michl, Chem. Rev. 110, 6891 (2010).
[2] W. Shockley, H. J. Queisser, J. Appl. Phys. 32, 510 (1961).
[3] A. J. Baldacchino et al., Chem. Phys. Rev. 3, 021304 (2022).