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Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: First-Principles Quantum
Robert Binder1, David Lauvergnat2, Irene Burghardt1
1Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Straße 7, 60438 Frankfurt, Germany.
Physical Review Letters
|June 16, 2018
Summary
High-dimensional quantum simulations reveal ultrafast exciton migration in semiconducting polymers. Exciton-polaron formation and torsional relaxation drive this process, explaining polymer dynamics.
Area of Science:
- Quantum dynamics
- Materials science
- Polymer physics
Background:
- Semiconducting polymers exhibit complex exciton migration mechanisms.
- Understanding ultrafast charge transport is crucial for organic electronics.
Purpose of the Study:
- Elucidate the elementary steps of photoinduced exciton migration in single-chain oligothiophenes.
- Investigate the controversial nature of exciton transport in semiconducting polymers.
Main Methods:
- High-dimensional quantum dynamical simulations.
- Novel first-principles parametrized Frenkel J aggregate Hamiltonian.
- Nonequilibrium simulations initiated by photoexcitation.
Main Results:
- Ultrafast two-timescale process observed at low temperatures.
- Exciton-polaron formation occurs within tens of femtoseconds (fs).
- Torsional relaxation on an ~400 fs timescale drives exciton migration via dynamical planarization.
Conclusions:
- Quantum coherent exciton migration is supported by simulations.
- Findings align with experimental observations of correlated, vibrationally coherent dynamics.
- Dynamical planarization is key to overcoming conjugation breaks for efficient migration.
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