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Simultaneous optimization of donoracceptor pairs and device specifications for non-fullerene organic solar cells using a QSPR model with morphological descriptors.pdf (1.2 MB)

Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors

submitted on 07.04.2021, 03:10 and posted on 07.04.2021, 13:19 by Yaping Wen, Bohan Yan, Theophile Gaudin, Jing Ma, Haibo Ma

In addition to designing new donor (D) and/or acceptor (A) molecules, the optimization of experimental fabrication conditions for the organic solar cells (OSCs) is also a complex, multidimensional challenge, which hasn’t been theoretically explored. Herein, a new framework for simultaneous optimizing D/A molecule pairs and device specifications of OSCs is proposed, through a quantitative structure-property relationships (QSPR) model built by machine learning. Combining the device parameters with structural and electronic variables, the built QSPR model achieved unprecedentedly high accuracy and consistency. Additionally, a huge chemical space containing 1,942,785 D/A pairs is explored to find potential synergistic ones. Favorable expereimental parameters such as root-mean-square (RMS) and the D/A ratio (DAratio) are further screened by grid search methods. Overall, this study suggests the feasibility to optimize D/A molecule pairs and device specifications simultaneously by enabling better-informed and data-driven techniques and this could facilitate the acceleration of improving OSCs efficiencies.


Email Address of Submitting Author


Nanjing University, School of Chemistry and Chemical Engineering



ORCID For Submitting Author

Yaping Wen

Declaration of Conflict of Interest

No conflict interest