Machine-Learning-Accelerated Perovskite Crystallization

Abstract

Summary Perovskites have seen significant research interest in the last decade. As ternary and quaternary compounds, their chemical space is exceptionally large, yet perovskite development has been limited to a restricted set of chemical constituents often discovered through trial and error. Here, we report a high-throughput experimental framework for the discovery of new perovskite single crystals. We use machine learning (ML) to guide the sequence of ever-improved robotic synthetic trials. We perform high-throughput syntheses of perovskite single crystals with a protein crystallization robot and characterize the outcomes with the aid of convolutional neural network-based image recognition. We then use an ML model to predict the optimal conditions for the synthesis of a new perovskite single crystal, enabling us to report the first synthesis of (3-PLA)2PbCl4.This material exhibits strong blue emission, illustrating the applicability of the method in identifying new optoelectronic materials.