May 22, 2020

Singlet Fission in a Pyrrole-Fused Cross-Conjugated Skeleton with Adaptive Aromaticity

Journal of the American Chemical Society
Long WangHongbing Fu

Abstract

Singlet fission (SF) materials hold the potential to raise power conversion efficiency of solar cell by reducing thermalization of high-energy excited-states. The major hurdles in realizing this potential is the limited scope of SF-active materials with high fission efficiency, suitable energy-levels, and sufficient chemical stability. Herein, using theoretical calculation and time-resolved spectroscopy, we developed a highly stable SF material based on dipyrrolonaphthyridinedione (DPND), a pyrrole-fused cross-conjugated skeleton with a distinctive dual aromaticity character. The embedded pyrrole ring with 4n+2 π-electron features aromaticity in the ground state, while the dipole resonance of amide bonds promotes a 4n π-electron Baird's aromaticity in the triplet state. Such a dual aromaticity renders the molecule efficient SF process [E(S1) > 2×E(T1)] without compromise of its stability. Up to 173% triplet yield, strong blue-green light absorption, suitable triplet energy of 1.2 eV, as well as excellent stability, make DPND a promising SF sensitizer towards practical application.

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