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.

中文翻译：

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设计具有反卡莎行为的潜在单线态裂变材料


单线态裂变（SF）化合物为提高太阳能电池的性能提供了一条有前途的途径。使用TD-DFT方法，设计了可以进行SF的抗Kasha azulene衍生物。为此，使用 S ₂ ≥ 2T ₁ 公式系统地研究了具有供体 (-OH) 和/或受体基团 (-CN) 的取代甘菊环。我们发现，与甘菊环相比，亲电（亲核）碳上的 –CN (–OH) 取代基可改善 SF 性能。