Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 4, Issue 5, Pages 792-796Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz4000752
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Funding
- DFG [GRK 1221, FOR 1809, SFB 652]
- VW-Stiftung
- DAAD (PROCOPE) program
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Femtosecond time-resolved experiments demonstrate that the photoexcited state of perylene tetracarboxylic acid bisimide (PBI) aggregates in solution decays nonradiatively on a time-scale of 215 fs. High-level electronic structure calculations on dimers point toward the importance of an excited state intermolecular geometry distortion along a reaction coordinate that induces energy shifts and couplings between various electronic states. Time-dependent wave packet calculations incorporating a simple dissipation mechanism indicate that the fast energy quenching results from a doorway state with a charge-transfer character that is only transiently populated. The identified relaxation mechanism corresponds to a possible exciton trap in molecular materials.
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