Quantum dynamics simulation of intramolecular singlet fission in
covalently linked tetracene dimer
- URL: http://arxiv.org/abs/2107.13948v3
- Date: Tue, 16 Nov 2021 12:20:00 GMT
- Title: Quantum dynamics simulation of intramolecular singlet fission in
covalently linked tetracene dimer
- Authors: Sam Mardazad, Yihe Xu, Xuexiao Yang, Martin Grundner, Ulrich
Schollw\"ock, Haibo Ma, Sebastian Paeckel
- Abstract summary: We study singlet fission in tetracene para-dimers, covalently linked by a phenyl group.
In contrast to most previous works, we account for the full quantum dynamics of the combined excitonic and vibrational system.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: In this work we study singlet fission in tetracene para-dimers, covalently
linked by a phenyl group. In contrast to most previous works, we account for
the full quantum dynamics of the combined excitonic and vibrational system. For
our simulations we choose a numerically unbiased representation of the
molecule's wave function enabling us to compare with experiments, exhibiting
good agreement. Having access to the full wave function allows us to study in
detail the post-quench dynamics of the excitons. Here, one of our main findings
is the identification of a time scale $t_0 \approx 35 \text{fs}$ dominated by
coherent dynamics. It is within this time scale that the larger fraction of the
singlet fission yield is generated. We also report on a reduced number of
phononic modes that play a crucial role for the energy transfer between
excitonic and vibrational system. Notably, the oscillation frequency of these
modes coincides with the observed electronic coherence time $t_0$. We extended
our investigations by also studying the dependency of the dynamics on the
excitonic energy levels that, for instance, can be experimentally tuned by
means of the solvent polarity. Here, our findings indicate that the singlet
fission yield can be doubled while the electronic coherence time $t_0$ is
mainly unaffected.
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