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

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 n...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-02, Vol.24 (5), p.3460-3469
Main Authors: Gao, Zhengyang, Mao, Guangyang, Chen, Shengyi, Bai, Yang, Gao, Peng, Wu, Chongchong, Gates, Ian D, Yang, Weijie, Ding, Xunlei, Yao, Jianxi
Format: Article
Language:English
Subjects:
Atomic properties
Energy gap
First principles
Lead free
Mathematical analysis
Perovskites
Photoelectricity
Photovoltaic cells
Production costs
Solar cells
Stability
Toxicity
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 Cs B B' X (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 and B , decreasing monotonously with the increase in the atomic number of (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.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp04976c