Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors,The Journal of Physical Chemistry C

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Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-11-17 , DOI: 10.1021/acs.jpcc.0c08160
Xingyu Liu ₁ , Rithwik Tom ₂ , Siyu Gao ₁ , Noa Marom _{1,

2,

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Affiliation

Singlet fission (SF) is a process where one singlet exciton splits into two triplet excitons. Utilizing SF may potentially increase the efficiency of solar cells beyond the Shockley–Queisser limit. To discover new SF materials, predictive descriptors for SF performance are needed. We consider multiple descriptors to assess several zethrene derivatives as candidate materials for intermolecular SF in the solid state. The descriptors include single molecule multiradical characters, many-body perturbation theory calculations of the thermodynamic driving force for SF and the singlet exciton charge transfer character in crystals, and a kinetic model based on molecular dimers extracted from the crystal structures. The zethrenes are compared to acenes known to exhibit SF with respect to these descriptors. The results indicate that all zethrene and heptazethrene derivatives studied here may exhibit SF. In particular, 7,14-bis(2,4,6-trimethylphenyl)dibenzo[de,mn]naphthacene (Z-T) emerges as a promising candidate. Its SF driving force is higher than tetracene, whose fission process is slightly endoergic, but lower than pentacene. Its singlet exciton charge transfer character is close to pentacene, and its crystal packing leads to a higher SF rate than other zethrene derivatives. Therefore, it may undergo fast SF with high energy efficiency. The approach of considering multiple descriptors may be useful for evaluating additional candidate materials for SF.

中文翻译：

基于多个描述符的Zethrene衍生物作为单线态裂变候选对象的评估

单重态裂变（SF）是一个单重态激子分裂为两个三重态激子的过程。利用SF可能会提高太阳能电池的效率，使其超出Shockley-Queisser限制。为了发现新的SF材料，需要SF性能的预测描述符。我们考虑多个描述符，以评估几种并茂衍生物作为固态分子间SF的候选材料。描述子包括单分子多自由基特征，SF热力学驱动力的多体扰动理论计算和晶体中的单重态激子电荷转移特征，以及基于从晶体结构中提取的分子二聚体的动力学模型。相对于这些描述符，将并蒽与已知显示SF的并苯进行比较。结果表明，本文研究的所有蒽和庚并菲衍生物均可能显示SF。特别是7,14-双（2,4,6-三甲基苯基）二苯并[de，mn ]萘（ZT）成为有前途的候选物。它的SF驱动力高于并四苯，后者的裂变过程略有内吸能，但低于并五苯。它的单重态激子电荷转移特性接近并五苯，并且其晶体堆积导致比其他并茂衍生物更高的SF率。因此，它可以以高能量效率经历快速SF。考虑多个描述符的方法对于评估SF的其他候选材料可能有用。

更新日期：2020-12-03

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