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Delocalization effects in singlet fission: Comparing models with two and three interacting molecules.

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Simulations show that extending excited-state delocalization in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene (ThBF) molecules enhances singlet fission dynamics. A trimer model predicts a higher quantum yield than the dimer model, indicating improved photophysical processes.

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Area of Science:

  • Photophysics
  • Computational Chemistry
  • Materials Science

Background:

  • Singlet fission is a photophysical process where one high-energy exciton splits into two lower-energy excitons.
  • Understanding singlet fission is crucial for developing advanced photovoltaic and optoelectronic devices.
  • 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene (ThBF) is a promising material for singlet fission applications.

Purpose of the Study:

  • To investigate the impact of excited-state delocalization on singlet fission dynamics in ThBF.
  • To explore how extending the molecular model from a dimer to a trimer affects photophysical properties.
  • To determine the singlet fission quantum yield for different molecular aggregation models.

Main Methods:

  • Surface hopping simulations were employed to model the photodynamics.
  • Quantum mechanics/molecular mechanics (QM/MM) schemes were utilized.
  • Simulations considered two (dimer) and three (trimer) ThBF molecules in the quantum region, embedded in a molecular mechanics crystal environment.

Main Results:

  • The trimer model exhibited faster time evolution of state populations compared to the dimer model.
  • Significant differences were observed in the rise and decay times of intermediate charge transfer states.
  • A singlet fission quantum yield of approximately 204% was predicted for the trimer model, exceeding the dimer model's yield (approximately 179%) and the theoretical 200% limit for dimers.

Conclusions:

  • Extending excited-state delocalization beyond a dimer significantly influences singlet fission dynamics in ThBF.
  • The trimer model provides a more accurate representation of the enhanced singlet fission process.
  • Findings highlight the importance of considering larger molecular aggregates for optimizing singlet fission efficiency.