Optoelectronic performance of perovskite Cs2KMI6 (M = Ga, In) based on high-throughput screening and first-principles calculations

Based on the high-throughput screening, two double perovskites Cs 2 KMI 6 (M = Ga, In) have been proposed, and their geometric and electronic structures, thermal stability, photoelectric and defect properties have been systematically investigated.