A High-Throughput Approach to Identifying Environment-Friendly Artificial Antisolvents for Efficient Perovskite Solar Cells.

Abstract

Rapid crystallization facilitated by antisolvents is widely employed for producing high-quality perovskite films, but constrained by the limited variety and high toxicity of conventional solvents, underscoring the need for sustainable and low-toxicity solvent systems for large-scale production. In this study, a systematic screening of over 40 antisolvents is conducted using a high-throughput platform, uncovering a significant correlation between the antisolvent properties within Hansen solubility space and the structural and optoelectronic characteristics of the resultant perovskite films. A Hansen solubility sphere is subsequently constructed, pinpointing a specific region within this space that is most conducive to the formation of high-quality perovskite films. The underlying mechanism is further elucidated: antisolvents situated outside this optimal region either induce a rapid extraction of N,N-dimethylformamide (DMF), thereby limiting grain growth due to insufficient crystallization time or fail to adequately extract DMF. Since no ideal low-toxicity single antisolvent is found, a general concept based on solvent combinations with ultra-low-toxicity is introduced to solve the issues. The design rule for environment-friendly "artificial" solvents, which is validated for different perovskite compositions, paves the way for sustainable development and production of perovskite-based optoelectronic technologies.