High-Throughput Study of Antisolvents on the Stability of Multicomponent Metal Halide Perovskites through Robotics-Based Synthesis and Machine Learning Approaches

TL;DR

This study employs robotics, automated characterization, and machine learning to systematically investigate how different antisolvents influence the stability of multicomponent metal halide perovskites, revealing critical factors affecting their longevity.

Contribution

It introduces a high-throughput workflow combining robotic synthesis, automated testing, and machine learning to analyze antisolvent effects on perovskite stability, a novel approach in this field.

Findings

Antisolvent choice significantly impacts perovskite stability.

Robotic synthesis enables rapid exploration of 1100 compositions.

Machine learning maps optoelectronic property evolution over time.

Abstract

Antisolvent crystallization methods are frequently used to fabricate high-quality perovskite thin films, to produce sizable single crystals, and to synthesize nanoparticles at room temperature. However, a systematic exploration of the effect of specific antisolvents on the intrinsic stability of multicomponent metal halide perovskites has yet to be demonstrated. Here, we develop a high-throughput experimental workflow that incorporates chemical robotic synthesis, automated characterization, and machine learning techniques to explore how the choice of antisolvent affects the intrinsic stability of binary perovskite systems in ambient conditions over time. Different combinations of the endmembers, MAPbI3, MAPbBr3, FAPbI3, FAPbBr3, CsPbI3, and CsPbBr3, are used to synthesize 15 combinatorial libraries, each with 96 unique combinations. In total, roughly 1100 different compositions are synthesized. Each library is fabricated twice using two different antisolvents: toluene and chloroform. Once synthesized, photoluminescence spectroscopy is automatically performed every 5 minutes for approximately 6 hours. Non-negative Matrix Factorization (NMF) is then utilized to map the time- and compositional-dependent optoelectronic properties. Through the utilization of this workflow for each library, we demonstrate that the selection of antisolvent is critical to the stability of metal halide perovskites in ambient conditions. We explore possible dynamical processes, such as halide segregation, responsible for either the stability or eventual degradation as caused by the choice of antisolvent. Overall, this high-throughput study demonstrates the vital role that antisolvents play in the synthesis of high-quality multicomponent metal halide perovskite systems.