Three-Dimensional Symmetry Decides the Description of the Energy of Charge-Transfer State in Organic Solar Cells,ACS Applied Energy Materials

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Three-Dimensional Symmetry Decides the Description of the Energy of Charge-Transfer State in Organic Solar Cells
ACS Applied Energy Materials ( IF 5.4 ) Pub Date : 2021-09-14 , DOI: 10.1021/acsaem.1c02130
Ming-Yang Li ₁ , Ming-Yue Sui ₁ , Jiu-Chang Huang ₁ , Feng-Ming Wei ₂ , Yue Ren ₁ , Guang-Yan Sun _{1,

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Affiliation

We have unraveled the corresponding relation between calculation of the energy of the charge-transfer state (E_CT) and the structure of the acceptor via formula methods and bowl-nonfullerene models. The results indicate that the ground-state description of E_CT is system dependent and generally limited to acceptors without three-dimensional symmetry. Whether it has LUMO/LUMO+1 degeneracy is the root judgment criterion. In contrast, there is no system limitation using the excited-state description. This work suggests nonfullerenes without three-dimensional symmetry have an incompatibility with fullerenes for predicting E_CT.

中文翻译：

三维对称性决定了有机太阳能电池中电荷转移态能量的描述

我们通过公式方法和碗非富勒烯模型揭示了电荷转移态 ( E _CT )能量计算与受体结构之间的对应关系。结果表明，E _{CT 的}基态描述是系统相关的，通常仅限于没有三维对称性的受体。是否具有LUMO/LUMO+1简并性是根本判断标准。相比之下，使用激发态描述没有系统限制。这项工作表明，没有三维对称性的非富勒烯与用于预测E _{CT 的}富勒烯不兼容。

更新日期：2021-09-27

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