Regensburg 2022 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 40: Organic Electronics and Photovoltaics 3
CPP 40.7: Vortrag
Donnerstag, 8. September 2022, 17:00–17:15, H38
Singlet Fission search in polyacene molecules in gas-phase and on rare-gas clusters using ab initio methods — •Selmane Ferchane1, Alexander Eisfeld2, and Michael Walter1,3,4 — 1Institute of Physics, University of Freiburg, Germany — 2Max Planck Institute for the Physics of Complex Systems, Dresden, Germany — 3FIT Freiburg Center for Interactive Materials and Bioinspired Technologies, University of Freiburg, Germany — 4Fraunhofer IWM, Freiburg, Germany
Singlet fission (SF), is a spontaneous photo-excited splitting phenomenon. Where an organic chromophore dimer, converts its singlet exciton into a pair of triplet excitons. A great promise for future photon-to-current conversion of solar energy using organic materials with high efficiency. To get more insight into these processes of SF, we employed different ab initio theories and approaches in our investigation, namely, density functional theory (DFT), TD-DFT, MCTDH, and CASPT2/CASSCF. Since the spatial orientation is crucial to whether the molecule will go SF and the rate of it due to the orbital coupling of both molecules, based on recent studies. We calculate the most favorable orientation of the chromophores with the binding energies in the gas phase and adsorbed on Argon and Neon surfaces. Then we calculate the lowest-lying excited states that contribute to the singlet and triple transition plus the search for the possible conical intersection that crosses the surface potential energies.