Machine learning-enhanced design of lead-free halide perovskite materials using density functional theory

Abstract

The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at predicting innovative halide perovskite materials that hold promise for use in photovoltaic applications. The seven newly predicted materials are as follows: CsMnCl₄, Rb₃Mn₂Cl₉, Rb₄MnCl₆, Rb₃MnCl₅, RbMn₂Cl₇, RbMn₄Cl₉, and CsIn₂Cl₇. The predicted compounds are first screened using a machine learning approach, and their validity is subsequently verified through density functional theory calculations. CsMnCl₄ is notable among them, displaying a bandgap of 1.37 eV, falling within the Shockley-Queisser limit, making it suitable for photovoltaic applications. Through the integration of machine learning and density functional theory, this study presents a methodology that is more effective and thorough for the discovery and design of materials.