Theoretical Studies of Singlet Fission: Searching for Materials and Exploring Mechanisms.,ChemPlusChem

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Theoretical Studies of Singlet Fission: Searching for Materials and Exploring Mechanisms.
ChemPlusChem ( IF 3.0 ) Pub Date : 2018-02-23 , DOI: 10.1002/cplu.201700489
Achini Japahuge ₁ , Tao Zeng ₁

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In this Review article, a survey is given for theoretical studies in the subject of singlet fission. Singlet fission converts one singlet exciton to two triplet excitons. With the doubled number of excitons and the longer lifetime of the triplets, singlet fission provides an avenue to improve the photoelectric conversion efficiency in organic photovoltaic devices. It has been a subject of intense research in the past decade. Theoretical studies play an essential role in understanding singlet fission. This article presents a Review of theoretical studies in singlet fission since 2006, the year when the research interest in this subject was reignited. Both electronic structure and dynamics studies are covered. Electronic structure studies provide guidelines for designing singlet fission chromophores and insights into the couplings between single- and multi-excitonic states. The latter provides fundamental knowledge for engineering interchromophore conformations to enhance the fission efficiency. Dynamics studies reveal the importance of vibronic couplings in singlet fission.

中文翻译：

单重态裂变的理论研究：寻找材料和探索机制。

在这篇评论文章中，对单线态裂变的理论研究进行了调查。单重态裂变将一个单重态激子转换为两个三重态激子。随着激子数量的增加和三重态的寿命更长，单重态裂变提供了改善有机光伏器件中光电转换效率的途径。在过去的十年中，它一直是研究的主题。理论研究在理解单重态裂变中起着至关重要的作用。本文介绍了自2006年以来的单线裂变理论研究综述，这一年重新激发了对该学科的研究兴趣。涵盖了电子结构和动力学研究。电子结构研究为设计单重裂变发色团提供了指导，并为了解单激子态与多激子态之间的耦合提供了见识。后者为工程发色团构象提供了基础知识，以增强裂变效率。动力学研究揭示了在单线态裂变中振动耦合的重要性。

更新日期：2018-02-23

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