Casanova David
Kimika Fakultatea , Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC) , P.K. 1072, 20080 Donostia , Euskadi, Spain.
IKERBASQUE, Basque, Foundation for Science , 48013 Bilbao , Euskadi, Spain.
Chem Rev. 2018 Aug 8;118(15):7164-7207. doi: 10.1021/acs.chemrev.7b00601. Epub 2018 Apr 12.
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.
单重态裂变是一种光物理反应，其中单重态激发电子态分裂为两个自旋三重态。单重态裂变在五十多年前就已被发现，但由于其作为提高太阳能电池效率的一种方式的潜力，在过去十年中对这一过程的兴趣大增。本综述介绍并讨论了关于单重态裂变现象的理论和计算研究的最新进展。该工作重新审视了该过程中涉及的电子态的重要方面、裂变率和态间耦合的评估、单重态裂变中激发态动力学的研究，以及单重态裂变化合物和材料（如分子二聚体、聚合物或扩展结构）的设计和表征方面的进展。最后，该综述试图指出一些需要进一步改进的方面，并为理论和计算化学家和物理学家提出未来的研究方向，以进一步推动对单重态裂变的理解和应用。
