Predicting the formation and stability of oxide perovskites by extracting underlying mechanisms using machine learning

Abstract

The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features from literature that are reported to have an effect on perovskite formation and stability. Operating on the vast composition space of double oxide perovskite compositions available in literature and online repositories, in this manuscript, an attempt has been made to extract the relationship between the composition and structure to predict their formability and stability. Machine learning (ML) classifiers are trained on these datasets to predict novel stable perovskite compositions. The study uses a vast feature space to narrow down the most important factors affecting the formability and stability in perovskite compounds. It also identifies stable compositions that have band gaps suitable for photovoltaic and photocatalytic applications. The developed random forest (RF)-based models may be extended to include the implications beyond photosensitive applications by focusing on the physico–chemical mechanisms driving the phenomena behind each application.