Designing potentially singlet fission materials with an anti-Kasha behaviour†
Abstract
Singlet fission (SF) compounds offer a promising avenue for improving the performance of solar cells. Using TD-DFT methods, anti-Kasha azulene derivatives that could carry out SF have been designed. For this purpose, substituted azulenes with a donor (–OH) and/or an acceptor group (–CN) have been systematically studied using the S2 ≥ 2T1 formula. We have found that –CN (–OH) substituents on electrophilic (nucleophilic) carbons result in improved SF properties when compared to azulene.
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