A high-throughput computational dataset of halide perovskite alloys
Jiaqi Yang, Panayotis Manganaris, Arun Mannodi‐Kanakkithodi
Abstract
A high-throughput computational dataset of halide perovskite alloys is generated from 494 unique compositions, using multiple DFT functionals. The dataset is further applied to screen promising halide perovskites with high stability, suitable band gap and excellent PV efficiency.
Topics & Concepts
HalidePerovskite (structure)ThroughputMaterials scienceBand gapStability (learning theory)OptoelectronicsComputer scienceInorganic chemistryChemistryCrystallographyMachine learningTelecommunicationsWirelessPerovskite Materials and ApplicationsMachine Learning in Materials ScienceChalcogenide Semiconductor Thin Films