Computational Study on the Search for Non-Fullerene Acceptors, Examination of Interface Geometry, and Investigation of Electron Transfer
Computational Study on the Search for Non-Fullerene Acceptors, Examination of Interface Geometry, and Investigation of Electron Transfer
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DOI：
10.1021/acs.jpcc.9b02933
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发表时间：
2019-06
期刊：
影响因子：
--
通讯作者：
Y. Imamura;M. Suganuma;M. Hada
中科院分区：
文献类型：
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作者：
Y. Imamura;M. Suganuma;M. Hada
在有机光伏中，对新型非富勒烯受体材料的广泛探索已经导致其功率转换效率的提高。然而，对新的非富勒烯受体的全面搜索以及对非富勒烯有机光伏界面几何形状的详细研究尚未进行。在本研究中，我们从理论上寻找新的非富勒烯受体，模拟了非富勒烯受体与聚合物的界面，并通过Marcus公式估计了电荷转移和电荷重组过程的电子转移速率。通过对1850多种候选材料的研究，发现了有希望的受体。对界面几何形状的理论研究表明，位阻限制了可能的界面几何形状。电子转移速率测试表明，电荷转移过程比电荷重组过程更占优势，有利于提高功率转换效率。
Extensive exploration of new non-fullerene acceptor materials in organic photovoltaics has led to enhancements in their power conversion efficiency. However, a comprehensive search for new non-fullerene acceptors with a detailed investigation of non-fullerene organic photovoltaic interface geometries has not been performed. In this study, we theoretically searched for new non-fullerene acceptors, modeled the interface of a non-fullerene acceptor and polymer, and estimated electron transfer rates for charge transfer and charge recombination processes via the Marcus formula. By examining more than 1850 candidate materials, promising acceptors were found. The theoretical investigation of the interface geometry revealed that steric hindrance restricts the possible interface geometries. Examination of the electron transfer rates suggested that the charge transfer process is more dominant than the charge recombination one, which is advantageous for high power conversion efficiency.