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Maximizing Singlet Fission by Intermolecular Packing.

Linjun Wang1, Yoann Olivier2, Oleg V Prezhdo1

  • 1†Department of Chemistry, University of Rochester, Rochester, New York 14627, United States.

The Journal of Physical Chemistry Letters
|August 18, 2015
PubMed
Summary
This summary is machine-generated.

Optimizing molecular packing in pentacene dimers significantly boosts singlet fission (SF) rates, crucial for efficient solar cells. Thermal fluctuations drive this process, offering design guidelines for advanced photovoltaic systems.

Keywords:
charge-transfer characternonadiabatic molecular dynamicspentacene derivativessinglet fission

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Area of Science:

  • Photochemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Singlet fission (SF) is a promising mechanism for enhancing solar cell efficiency by generating two excitons from one photon.
  • Controlling intermolecular interactions is key to optimizing SF rates in organic materials.

Purpose of the Study:

  • To investigate the impact of molecular packing on singlet fission in pentacene dimers.
  • To provide guidelines for designing efficient photovoltaic systems utilizing SF.

Main Methods:

  • A novel nonadiabatic molecular dynamics scheme was employed.
  • Two-dimensional mappings of triplet yields were calculated as a function of molecular displacements.
  • Simulations considered thermal electron-phonon fluctuations at various temperatures.

Main Results:

  • SF rates can be enhanced by over an order of magnitude by tuning intermolecular packing, particularly shifting from cofacial to slipped stacked arrangements.
  • Optimal packing arrangements were identified for maximizing triplet yields.
  • Thermal electron-phonon fluctuations were confirmed as the driving force for SF at ambient and high temperatures.

Conclusions:

  • Intermolecular packing is a critical factor in achieving efficient singlet fission.
  • While charge-transfer states facilitate SF, a high charge-transfer character in the photoexcited state is not essential for efficiency.
  • The study offers valuable insights for designing next-generation organic solar cells through precise control of molecular stacking.