Insights from Machine Learning Techniques for Predicting the Efficiency of Fullerene Derivatives‐Based Ternary Organic Solar Cells at Ternary Blend Design

Abstract Ternary organic solar cells (OSCs) have progressed significantly in recent years due to the sufficient photon harvesting of the blend photoactive layer including three absorption‐complementary materials. With the rapid development of highly efficient ternary OSCs in photovoltaics, the precise energy‐level alignment of the three active components within ternary OSC devices should be taken into account. The machine‐learning technique is a computational method that can effectively learn from previous historical data to build predictive models. In this study, a dataset of 124 fullerene derivatives‐based ternary OSCs is manually constructed from a diverse range of literature along with their frontier molecular orbital theory levels, and device structures. Different machine‐learning algorithms are trained based on these electronic parameters to predict photovoltaic efficiency. Thus, the best predictive capability is provided by using the Random Forest approach beyond other machine‐learning algorithms in the dataset. Furthermore, the Random Forest algorithm yields valuable insights into the crucial role of lowest unoccupied molecular orbital energy levels of organic donors in the performance of ternary OSCs. The outcome of this study demonstrates a smart strategy for extracting underlying complex correlations in fullerene derivatives‐based ternary OSCs, thereby accelerating the development of ternary OSCs and related research fields.