Unveiling structure-performance relationships from multi-scales in non-fullerene organic photovoltaics

Shuixing Li, Lingling Zhan, Nannan Yao, Xinxin Xia, Zeng Chen, Weitao Yang, Chengliang He, Lijian Zuo (), Minmin Shi, Haiming Zhu, Xinhui Lu, Fengling Zhang and Hongzheng Chen ()
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Shuixing Li: Zhejiang University
Lingling Zhan: Zhejiang University
Nannan Yao: Linköping University
Xinxin Xia: Chinese University of Hong Kong
Zeng Chen: Zhejiang University
Weitao Yang: Zhejiang University
Chengliang He: Zhejiang University
Lijian Zuo: Zhejiang University
Minmin Shi: Zhejiang University
Haiming Zhu: Zhejiang University
Xinhui Lu: Chinese University of Hong Kong
Fengling Zhang: Linköping University
Hongzheng Chen: Zhejiang University

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: Abstract Unveiling the correlations among molecular structures, morphological characteristics, macroscopic properties and device performances is crucial for developing better photovoltaic materials and achieving higher efficiencies. To achieve this goal, a comprehensive study is performed based on four state-of-the-art non-fullerene acceptors (NFAs), which allows to systematically examine the above-mentioned correlations from different scales. It’s found that extending conjugation of NFA shows positive effects on charge separation promotion and non-radiative loss reduction, while asymmetric terminals can maximize benefits from both terminals. Another molecular optimization is from alkyl chain tuning. The shortened alkyl side chain results in strengthened terminal packing and decreased π-π distance, which contribute high carrier mobility and finally the high charge collection efficiency. With the most-acquired benefits from molecular structure and macroscopic factors, PM6:BTP-S9-based organic photovoltaics (OPVs) exhibit the optimal efficiency of 17.56% (certified: 17.4%) with a high fill factor of 78.44%, representing the best among asymmetric acceptor based OPVs. This work provides insight into the structure-performance relationships, and paves the way toward high-performance OPVs via molecular design.

Date: 2021
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DOI: 10.1038/s41467-021-24937-5

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