富勒烯
极化率
电荷(物理)
偶极子
光谱学
激发态
分子
密度泛函理论
材料科学
化学物理
接受者
分子物理学
化学
原子物理学
计算化学
物理
凝聚态物理
有机化学
量子力学
作者
Sudhi Mahadevan,Taili Liu,Saied Md Pratik,Yuhao Li,H. L. Ho,Shiliang Ouyang,Xinhui Lu,Hin‐Lap Yip,Philip C. Y. Chow,Jean‐Luc Brédas,Veaceslav Coropceanu,Shu Kong So,Sai‐Wing Tsang
标识
DOI:10.1038/s41467-024-46462-x
摘要
Organic photovoltaic cells using Y6 non-fullerene acceptors have recently achieved high efficiency, and it was suggested to be attributed to the charge-transfer (CT) nature of the excitations in Y6 aggregates. Here, by combining electroabsorption spectroscopy measurements and electronic-structure calculations, we find that the charge-transfer character already exists in isolated Y6 molecules but is strongly increased when there is molecular aggregation. Surprisingly, it is found that the large enhanced charge transfer in clustered Y6 molecules is not due to an increase in excited-state dipole moment, Δμ, as observed in other organic systems, but due to a reduced polarizability change, Δp. It is proposed that such a strong charge-transfer character is promoted by the stabilization of the charge-transfer energy upon aggregation, as deduced from density functional theory and four-state model calculations. This work provides insight into the correlation between molecular electronic properties and charge-transfer characteristics in organic electronic materials.
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