High throughput screening of promising lead-free inorganic halide double perovskites <i>via</i> first-principles calculations
Zhengyang Gao, Guangyang Mao, Shengyi Chen, Yang Bai, Peng Gao, Chongchong Wu, Ian D. Gates, Weijie Yang, Xunlei Ding, Jianxi Yao
Abstract
(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.
Topics & Concepts
HalidePerovskite (structure)Photoelectric effectMaterials scienceBand gapPhotovoltaic systemNanotechnologyOptoelectronicsChemistryInorganic chemistryCrystallographyEcologyBiologyPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallography