Molecular orientation-dependent energetic shifts in solution-processed non-fullerene acceptors and their impact on organic photovoltaic performance

Yuang Fu, Tack Ho Lee, Yi-Chun Chin, Richard A. Pacalaj, Chiara Labanti, Song Yi Park, Yifan Dong, Hye Won Cho, Jin Young Kim, Daiki Minami (), James R. Durrant () and Ji-Seon Kim ()
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Yuang Fu: Imperial College London
Tack Ho Lee: Imperial College London
Yi-Chun Chin: Imperial College London
Richard A. Pacalaj: Imperial College London
Chiara Labanti: Imperial College London
Song Yi Park: Imperial College London
Yifan Dong: Imperial College London
Hye Won Cho: Ulsan National Institute of Science and Technology (UNIST)
Jin Young Kim: Ulsan National Institute of Science and Technology (UNIST)
Daiki Minami: CSE team, Innovation Center, Samsung Electronics
James R. Durrant: Imperial College London
Ji-Seon Kim: Imperial College London

Nature Communications, 2023, vol. 14, issue 1, 1-12

Abstract: Abstract The non-fullerene acceptors (NFAs) employed in state-of-art organic photovoltaics (OPVs) often exhibit strong quadrupole moments which can strongly impact on material energetics. Herein, we show that changing the orientation of Y6, a prototypical NFA, from face-on to more edge-on by using different processing solvents causes a significant energetic shift of up to 210 meV. The impact of this energetic shift on OPV performance is investigated in both bilayer and bulk-heterojunction (BHJ) devices with PM6 polymer donor. The device electronic bandgap and the rate of non-geminate recombination are found to depend on the Y6 orientation in both bilayer and BHJ devices, attributed to the quadrupole moment-induced band bending. Analogous energetic shifts are also observed in other common polymer/NFA blends, which correlates well with NFA quadrupole moments. This work demonstrates the key impact of NFA quadruple moments and molecular orientation on material energetics and thereby on the efficiency of high-performance OPVs.

Date: 2023
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DOI: 10.1038/s41467-023-37234-0

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