Identifying Pb-free perovskites for solar cells by machine learning

Abstract Recent advances in computing power have enabled the generation of large datasets for materials, enabling data-driven approaches to problem-solving in materials science, including materials discovery. Machine learning is a primary tool for manipulating such large datasets, predicting unknown material properties and uncovering relationships between structure and property. Among state-of-the-art machine learning algorithms, gradient-boosted regression trees (GBRT) are known to provide highly accurate predictions, as well as interpretable analysis based on the importance of features. Here, in a search for lead-free perovskites for use in solar cells, we applied the GBRT algorithm to a dataset of electronic structures for candidate halide double perovskites to predict heat of formation and bandgap. Statistical analysis of the selected features identifies design guidelines for the discovery of new lead-free perovskites.