Comprehensive Screening of Halogen-Containing Oxide Double Perovskites A2BXO6 (X = Cl, Br, and I) for Photovoltaic Applications

• Published in: The journal of physical chemistry letters 2022-08, Vol.13 (31), p.7306-7313
• Main Authors: Jiang, Xiaowei, Jiang, Beida, Liu, Yi, Lu, Jinlian, Zhong, Chengyong
• Format: Article
• Language: English
• Subjects: Physical Insights into Chemistry, Catalysis, and Interfaces
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.2c01735

The new halogen-containing oxide double perovskites A2BXO6 (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 A2BXO6 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 Ba2AgIO6 and Sr2AgIO6 are the most preferable candidates for photovoltaic applications, of which Sr2AgIO6 has balanceable electron and hole effective masses, a quasi-direct band gap, and strong optical absorption. Importantly, Sr2AgIO6 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.