Simultaneous Optimization of Donor/Acceptor Pairs and Device Specifications for Nonfullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors

Optimally efficient organic solar cells require not only a careful choice of new donor (D) and/or acceptor (A) molecules but also the fine-tuning of experimental fabrication conditions for organic solar cells (OSCs). Herein, a new framework for simultaneously optimizing D/A molecule pairs and device specifications of OSCs is proposed, through a quantitative structure-property relationship (QSPR) model built by machine learning. Combining the device bulk properties with structural and electronic properties, the built QSPR model achieved unprecedentedly high accuracy and consistency. Additionally, a large chemical space of 1 942 785 D/A pairs is explored to find potential synergistic ones. Favorable device bulk properties such as the root-mean-square of surfaces roughness for D/A blends and the D/A weight ratio are further screened by grid search methods. Overall, this study indicates that the simultaneous optimization of D/A molecule pairs and device specifications by theoretical calculations can accelerate the improvement of OSC efficiencies.