High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations

Author:

Gao Zhengyang123,Mao Guangyang123,Chen Shengyi123,Bai Yang123,Gao Peng123,Wu Chongchong4,Gates Ian D.4,Yang Weijie123ORCID,Ding Xunlei56ORCID,Yao Jianxi78ORCID

Affiliation:

1. Department of Power Engineering, North China Electric Power University, Baoding 071003, Hebei, China

2. Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, Hebei, China

3. Baoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, Hebei, China

4. Department of Chemical and Petroleum Engineering, University of Calgary, T2N 1N4, Calgary, Alberta, Canada

5. School of Mathematics and Physics, North China Electric Power University, Beijing 102206, China

6. Institute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beijing, People's Republic of China

7. State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University, Beijing 102206, China

8. Beijing Key Laboratory of Energy Safety and Clean Utilization, North China Electric Power University, Beijing 102206, China

Abstract

A high-throughput search for all-inorganic double perovskites by cationic mutation based on first-principles calculations.

Funder

National Natural Science Foundation of China

National Key Research and Development Program of China

Fundamental Research Funds for the Central Universities

Natural Science Foundation of Beijing Municipality

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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