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. © 2024 The Royal Society of Chemistry.