Designing and synthesizing perovskites with targeted bandgaps via tailored descriptors

Abstract

Descriptors that govern the bandgaps of perovskite-type oxides are identified by analyzing experimentally reported materials, focusing on compositional, structural, and electronic features relevant to solar energy conversion. These descriptors form the basis of a machine learning model that predicts bandgaps across a wide chemical space. Several compositions with targeted optical properties are predicted and subsequently synthesized. Structural and optical characterization studies confirm the formation of the predicted phases and the bandgap. Thus, this work demonstrates that the descriptor-driven, data-guided workflow accelerates the discovery of photoactive perovskites for solar energy conversion and visible-light-driven applications.