Theoretical Modeling of Singlet Fission,Chemical Reviews

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Theoretical Modeling of Singlet Fission
Chemical Reviews ( IF 51.4 ) Pub Date : 2018-04-12 00:00:00 , DOI: 10.1021/acs.chemrev.7b00601
David Casanova _{1,

2}

Affiliation

Singlet fission is a photophysical reaction in which a singlet excited electronic state splits into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the interest in this process has gained a lot of momentum in the past decade due to its potential as a way to boost solar cell efficiencies. This review presents and discusses the most recent advances with respect to the theoretical and computational studies on the singlet fission phenomenon. The work revisits important aspects regarding electronic states involved in the process, the evaluation of fission rates and interstate couplings, the study of the excited state dynamics in singlet fission, and the advances in the design and characterization of singlet fission compounds and materials such as molecular dimers, polymers, or extended structures. Finally, the review tries to pinpoint some aspects that need further improvement and proposes future lines of research for theoretical and computational chemists and physicists in order to further push the understanding and applicability of singlet fission.

中文翻译：

单重态裂变的理论模型

单重态裂变是光物理反应，其中单重态激发的电子态分裂成两个自旋三重态。单重态裂变是在50多年前被发现的，但是由于它具有提高太阳能电池效率的潜力，因此在过去的十年中，人们对该过程的兴趣不断增强。这篇评论介绍并讨论了有关单线态裂变现象的理论和计算研究的最新进展。这项工作重新审视了过程中涉及的电子态，裂变速率和态间耦合的评估，单线态裂变中激发态动力学的研究以及单线态裂变化合物和分子等材料的设计和表征方面的进展。二聚体，聚合物或延伸结构。最后，

更新日期：2018-04-12

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