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

Zhengyang Gao; Guangyang Mao; Shengyi Chen; Yang Bai; Peng Gao; Chongchong Wu; Ian D Gates; Weijie Yang; Xunlei Ding; Jianxi Yao

doi:10.1039/d1cp04976c

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

Phys Chem Chem Phys. 2022 Feb 2;24(5):3460-3469. doi: 10.1039/d1cp04976c.

Authors

Zhengyang Gao^{1

2

3}, Guangyang Mao^{1

2

3}, Shengyi Chen^{1

2

3}, Yang Bai^{1

2

3}, Peng Gao^{1

2

3}, Chongchong Wu⁴, Ian D Gates⁴, Weijie Yang^{1

2

3}, Xunlei Ding^{5

6}, Jianxi Yao^{7

8}

Affiliations

¹ Department of Power Engineering, North China Electric Power University, Baoding 071003, Hebei, China. yangwj@ncepu.edu.cn.
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. dingxl@ncepu.edu.cn.
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. jianxiyao@ncepu.edu.cn.
⁸ Beijing Key Laboratory of Energy Safety and Clean Utilization, North China Electric Power University, Beijing 102206, China.

PMID: 35076034
DOI: 10.1039/d1cp04976c

Abstract

Perovskite solar cells (PSCs) have been intensively investigated and made great progress due to their high photoelectric conversion efficiency and low production cost. However, poor stability and the toxicity of Pb limit their commercial applications. It is particularly important to search for new non-toxic, high-stability perovskite materials. In this study, 760 Cs₂B²⁺B'²⁺X₆ (X = F, Cl, Br, I) inorganic halide double perovskites are screened based on high-throughput first-principles calculations to obtain an ideal perovskite material. The band gaps of this type of double perovskite are mainly determined by the elements X and B²⁺, decreasing monotonously with the increase in the atomic number of X (from F to I). We obtain 14 optimal and unreported materials with suitable band gaps as potential alternative materials for Pb-based photovoltaic absorbers in PSCs. This theoretical investigation can provide theoretical guidance for developing novel lead-free PSC materials.