Accelerated Multisolvent Prediction for Aqueous Stable Halide Perovskite Materials

Solvent treatment is critical to improving the stability of halide perovskite materials that suffer from notorious issues that inhibit their industrial deployment; however, the complicated perovskite virtual design space with different types of solvent modifiers is inaccessible to traditional trial-and-error methods. In this study, machine learning is employed to predict stable multiple solvent-modified perovskite films under hostile conditions, and a complicated quinary solvent system "DMSO + DMF + toluene + NMP + GBL" is effectively identified to significantly improve the optoelectronic stability of CH₃NH₃PbI₃ in water. The "combinatorial solvent design" approach is realized by an extra tree machine learning model, which leads to a prediction dataset containing aqueous stability labels of 6720 new quinary solvent/perovskite systems. Importantly, the accuracy of the machine learning model is verified via photoelectrochemical experiments, achieving an experimental accuracy of 80%. A machine learning-predicted quinary solvent system offers significantly enhanced aqueous stability and 1000 times larger aqueous photocurrents, compared with the control CH₃NH₃PbI₃ film under the same hostile conditions. This study demonstrates the efficacy of machine learning for solvent design toward stable halide perovskite materials under hostile conditions.