当前位置: X-MOL 学术ACS Appl. Energy Mater. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
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, 3
Affiliation  

We have unraveled the corresponding relation between calculation of the energy of the charge-transfer state (ECT) and the structure of the acceptor via formula methods and bowl-nonfullerene models. The results indicate that the ground-state description of ECT 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 ECT.

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
down
wechat
bug