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Enhancing Singlet Fission Coupling with Nonbonding Orbitals.

Aaditya Manjanath1, Chou-Hsun Yang1, Karl Kue1,2

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Singlet fission (SF) can be enhanced by utilizing triplet states with nonbonding n orbitals. This molecular design concept boosts exciton generation for improved solar cell efficiency and triplet-triplet annihilation materials.

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Area of Science:

  • Photochemistry and Materials Science
  • Organic Electronics
  • Renewable Energy Technologies

Background:

  • Singlet fission (SF) converts one singlet exciton into two triplet excitons, increasing charge generation for solar cells.
  • Conjugated π-systems are common for SF, but limited electronic coupling hinders efficiency.
  • Orthogonal orbital overlaps in π-conjugated systems cause coupling cancellation, limiting SF rates.

Purpose of the Study:

  • To overcome limitations in SF electronic coupling by involving triplet states of different origins.
  • To demonstrate enhanced SF coupling using nonbonding n orbitals in formaldehyde and methylenimine dimers.
  • To explore a new molecular design strategy for efficient SF and triplet-triplet annihilation (TTA) materials.

Main Methods:

  • Computational investigation of formaldehyde and methylenimine dimers.
  • Inclusion of low-lying n-π* triplet states (T1) alongside π-π* triplet states (T2).
  • Molecular dynamics simulations to analyze randomly oriented molecular pairs.

Main Results:

  • Coupling enhancement of over 40x for formaldehyde dimers and 15x for methylenimine dimers using T1-T2 states.
  • Average coupling to T1-T2 states was nearly double that of regular T1-T1 states in formaldehyde.
  • Investigated prospective SF families, revealing challenges in meeting the energy criterion (ES ≳ ET + ET).

Conclusions:

  • Involving n-π* triplet states offers a novel strategy to enhance SF electronic coupling.
  • Despite energy criterion challenges, this approach provides a new molecular design concept for SF and TTA materials.
  • Future research can leverage this concept for developing advanced optoelectronic materials.