Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 12: Molecular Electronics and Excited State Properties I
CPP 12.1: Vortrag
Montag, 18. März 2024, 16:15–16:30, H 0106
Charge transfer dynamics in 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 spin-allowed process in organic materials, which generates two triplet excitons from a singlet exciton [1]. Therefore, materials exhibiting SF are potential candidates to improve solar cells to achieve efficiencies beyond the Shockley-Queisser limit [2,3]. To be able to harvest electrons, an acceptor is added to the SF molecule. Specifically, we examine the complex of a diazadiborine dimer [4] as donor and tetracyanoquinodimethane as acceptor molecule. Using ab-initio multireference perturbation theory, we analyse the electronic structure, which includes charge transfer and multiexcitonic states between the donor and acceptor molecule. Moreover, we perform quantum dynamical simulations using a vibronic model Hamiltonian to investigate the charge transfer dynamics from the donor to the acceptor molecule. Furthermore, we investigate the influence of individual modes on the dynamics.
[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).
[4] T. Zeng, J. Phys. Chem. Lett. 7, 4405 (2016).
Keywords: Singlet fission; Donor-acceptor system; Multireference perturbation theory; Quantum dynamical simulations