Exploring the impact of fabrication parameters in organic solar cells with PM6:Y6 using machine learning

The preparation parameters of PM6:Y6 non-fullerene organic solar cells (OSCs) have significant influence on the power conversion efficiency (PCE). Herein, machine learning (ML) models are applied for analyzing the quantitative effects of the PCE on PM6:Y6 non-fullerene OSCs from the perspective of fabrication parameters. Random Forest (RF) model has the best evaluation performance and is considered as the best model among the six different algorithms. The Pearson correlation coefficient, coefficient of determination, root mean square error, mean absolute error, and mean absolute percentage error of the test set in the RF model are 0.836, 0.668, 0.695, 0.538, and 0.035, respectively. In addition, the most important preparation parameters for PCE are the effective area of OSCs, type of solvent and solvent additives, spin-coating speed, total concentration, annealing temperature, annealing time from SHAP analysis. The optimized PCE can be obtained in PM6:Y6 non-fullerene OSCs when the effective area is between 4 and 6 mm2, the spin-coating speed is 3000 rpm, and the total concentration is 18 mg ml−1, respectively. The contour map further reflects that the optimal annealing temperature are 80 or 105 °C, and the corresponding annealing time are 5 or 9 min, respectively. Based on the above preparation conditions, we verified through the experimental design that the optimal PCE is 16.91%, and the relative error with the ML prediction is only 1.24%. Our research provides low time and cost guidance on preparation parameter matching for the development of high-performance the PM6:Y6 non-fullerene OSCs.