LAUSR

Abstract Oxide double perovskites A2B′B′′O6 are a class of emerging materials in the fields of optoelectronics and catalysis. Due to the chemical flexibilities of perovskite structures, there are multiple elemental combinations of cations A, B′, and B′′, which leading to tremendous candidates. In this study, we comprehensively screened stable oxide double perovskite A2B′B′′O6 from a pool of 2,018 perovskite candidates using a high-throughput computational approach. By considering a tolerance factor (t)–octahedral factor (μ) phase diagram, 138 candidates with F m 3 ¯ m , P21/c, and R3c phases were selected and systematically studied via first-principles calculations based on density functional theory. The screening procedure finally predicted the existence of 21 stable perovskites, and 14 among them have never been reported. Verification with existing experimental results demonstrates that the prediction accuracy for perovskite formability is approximately 90%. The predicted oxide double perovskites exhibit quasi-direct bandgaps ranging from 0 to 4.4 eV with a significantly small direct-indirect bandgap difference, balanced electron and hole effective masses, and strong optical absorptions. The newly predicted oxide double perovskites may enlarge the pool of material candidates for applications in optoelectronics and photocatalysis. This study provides a route for computational screening of novel perovskites for functional applications.