Comprehensive Screening of Halogen-Containing Oxide Double Perovskites A 2 BXO 6 (X = Cl, Br, and I) for Photovoltaic Applications.

The new halogen-containing oxide double perovskites A 2 BXO 6 (X = Cl, Br, and I) have attracted much attention because of their superb electronic properties in halide double perovskites and their high stability in oxide double perovskites. Herein, 408 A 2 BXO 6 double perovskites have been systematically screened by high-throughput computation. Refer to the empirical structural factors phase diagram ( t - u ), which uses large-scale first-principles calculations. Fourteen stable perovskites are finally confirmed; moreover, 11 of them have never been reported before. Our results show that Ba 2 AgIO 6 and Sr 2 AgIO 6 are the most preferable candidates for photovoltaic applications, of which Sr 2 AgIO 6 has balanceable electron and hole effective masses, a quasi-direct band gap, and strong optical absorption. Importantly, Sr 2 AgIO 6 was successfully synthesized by the solution method. Our work enriches the family of double perovskites, and the tentative experimental evidence undoubtedly hints at their great potential applications in the near future.