Issue 5, 2022

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
31 Oct 2021
Accepted
14 Jan 2022
First published
14 Jan 2022

Phys. Chem. Chem. Phys., 2022,24, 3460-3469

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

Z. Gao, G. Mao, S. Chen, Y. Bai, P. Gao, C. Wu, I. D. Gates, W. Yang, X. Ding and J. Yao, Phys. Chem. Chem. Phys., 2022, 24, 3460 DOI: 10.1039/D1CP04976C

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