Assessing intra- and inter-molecular charge transfer excitations in non-fullerene acceptors using electroabsorption spectroscopy

Sudhi Mahadevan, Taili Liu, Saied Md Pratik, Yuhao Li, Hang Yuen Ho, Shanchao Ouyang, Xinhui Lu, Hin-Lap Yip, Philip C. Y. Chow, Jean-Luc Brédas, Veaceslav Coropceanu, Shu Kong So and Sai-Wing Tsang ()
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Sudhi Mahadevan: City University of Hong Kong
Taili Liu: Yunnan Normal University
Saied Md Pratik: The University of Arizona
Yuhao Li: The Chinese University of Hong Kong
Hang Yuen Ho: City University of Hong Kong
Shanchao Ouyang: City University of Hong Kong
Xinhui Lu: The Chinese University of Hong Kong
Hin-Lap Yip: City University of Hong Kong
Philip C. Y. Chow: The University of Hong Kong, Pok Fu Lam
Jean-Luc Brédas: The University of Arizona
Veaceslav Coropceanu: The University of Arizona
Shu Kong So: Hong Kong Baptist University, Kowloon Tong
Sai-Wing Tsang: City University of Hong Kong

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract 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.

Date: 2024
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DOI: 10.1038/s41467-024-46462-x

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