High-throughput reaction discovery for Cs–Pb–Br nanocrystal synthesis

Abstract

High-throughput reaction discovery is necessary to understand complex reaction spaces for inorganic nanocrystal synthesis. Here, we implemented a high-throughput continuous flow millifluidic reactor to perform reaction discovery for Cs–Pb–Br nanocrystal synthesis using a ligand assisted reprecipitation (LARP)-type approach. 3D-printed flow resistors enable the screening of up to 16 different mixing ratios within a single 90 s run, allowing for >270 different precursor concentration ratios to be quickly tested to explore the phase space that results in CsPbBr₃, Cs₄PbBr₆, a biphasic mixture, or no product. To construct a full phase map from these high-throughput experiments, a neural network was trained and validated to predict the product composition (∼500 000 points in precursor concentration space). The phase map predicts product composition/phase as a function of Cs–Pb–Br feed ratio. This approach demonstrates how high-throughput flow chemistry can be used in tandem with machine learning to rapidly explore nanocrystal reaction spaces in flow.