Theoretical Study on Singlet Fission Dynamics in Pentacene Ring‐Shaped Aggregate Models with Different Configurations,ChemPhotoChem

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Theoretical Study on Singlet Fission Dynamics in Pentacene Ring‐Shaped Aggregate Models with Different Configurations
ChemPhotoChem ( IF 3.0 ) Pub Date : 2020-06-26 , DOI: 10.1002/cptc.202000089
Hajime Miyamoto ₁ , Masayoshi Nakano _{1,

2,

3}

Affiliation

Using the quantum master equation method, we investigate size and monomer configuration dependences of singlet fission (SF) in pentacene J‐ and H‐type ring‐shaped aggregate (N‐mer) models. Interestingly, it is found that SF rates in the J‐aggregate models monotonically decrease with increasing N, while those in the H‐aggregate models show different variation behaviors depending on the parity of N, where the H‐type pentamer model exhibits the maximum SF rate. It is also found that correlated triplet‐pair yields in the J‐aggregate models rapidly increase from ∼0.45 toward 1, while those in the H‐aggregate gradually decrease from ∼0.96 toward 0. These features are explained by relative relaxation factor analysis between adiabatic states and by the point group symmetry of the ring‐shaped aggregate models. The present results contribute to a deeper understanding of the correlation between the aggregate size, monomer configuration and SF dynamics, and thus to constructing new design guidelines for highly efficient SF ring‐shaped aggregates.

中文翻译：

不同构型的并五苯环状骨料模型单线态裂变动力学的理论研究

使用量子主方程方法，我们研究并五苯J型和H型环状聚集体（N型）模型中单峰裂变（SF）的尺寸和单体构型依赖性。有趣的是，发现J集合模型中的SF速率随N的增加而单调降低，而H集合模型中的SF速率则根据N的奇偶性表现出不同的变化行为。，其中H型五聚体模型表现出最大的SF率。还发现，J型骨料模型中相关的三重态对产量从约0.45迅速增加到1，而H型骨料中的相关产量从约0.96逐渐下降到0。这些特征可以通过绝热之间的相对弛豫因子分析来解释。状态和环状聚集模型的点群对称性。本研究结果有助于加深对骨料尺寸，单体构型和SF动力学之间关系的了解，从而为高效的SF环状骨料构建新的设计指南。

更新日期：2020-06-26

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