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

Xiaowei Jiang; Beida Jiang; Yi Liu; Jinlian Lu; Chengyong Zhong

doi:10.1021/acs.jpclett.2c01735

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

J Phys Chem Lett. 2022 Aug 11;13(31):7306-7313. doi: 10.1021/acs.jpclett.2c01735. Epub 2022 Aug 2.

Authors

Xiaowei Jiang¹, Beida Jiang², Yi Liu³, Jinlian Lu⁴, Chengyong Zhong⁵

Affiliations

¹ College of Physics and Electronic Engineering, Yancheng Teachers University, Yancheng, Jiangsu 224051, China.
² Ordnance NCO Academy in Army Engineering University of PLA, Wuhan 430075, China.
³ College of Physical Science and Technology, Central China Normal University, Wuhan 430079, China.
⁴ Department of Physics, Yancheng Institute of Technology, Yancheng, Jiangsu 224051, China.
⁵ Chongqing Key Laboratory of Optical and Electronic Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China.

PMID: 35917197
DOI: 10.1021/acs.jpclett.2c01735

Abstract

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.