内蒙古民族大学学报（自然科学版）2025，Vol.40Issue(3)：84-90,7.DOI:10.14045/j.cnki.15-1220.2025.03.012
无铅双钙钛矿Cs2ZrX6(X=Cl,Br,I)的第一性原理研究
First-Principles Investigation of the Lead-Free Double Perovskites Cs2 ZrX6(X=Cl,Br,I)
摘要
Abstract
Lead-free metal halide perovskites have emerged as a promising candidate for optoelectronic applica-tions due to their structural versatility and exceptional optoelectronic properties.Compared to conventional lead-based counterparts,these materials retain intrinsic advantages such as tunable bandgaps and strong light absorption,while offering enhanced environmental compatibility and cost-effectiveness.This makes it present broad application prospects in the fields of solar cells,light-emitting devices and photoelectric sensors and other optoelectronic devic-es.However,achieving a synergistic optimization of material stability and optoelectronic performance remains a criti-cal challenge.In this work,the structural,electronic,and optical properties of Cs2ZrX6(X=Cl,Br,I)were systematical-ly investigated using first-principles calculations based on density functional theory(DFT).Theoretical calculations show that the compounds exhibit indirect bandgaps that progressively decrease from 5.03 eV(Cl)to 3.99 eV(Br)and 2.79 eV(Ⅰ),confirming halogen-dependent bandgap engineering.It is particularly worth noting that this mate-rial exhibits excellent light absorption characteristics in the ultraviolet region,with an absorption coefficient reach-ing the order of 105 cm-1.This study systematically investigated the comprehensive optical properties of Cs2ZrX6,pro-viding an important theoretical basis for the design and development of high-performance lead-free perovskite pho-todetectors.关键词
卤化物钙钛矿/光电探测器/第一性原理/Cs2ZrX6(X=Cl,Br,I)/电子性质/光学性质Key words
halide perovskites/photodetectors/first-principles/Cs2ZrX6(X=Cl,Br,I)/electronic property/opti-cal property分类
数理科学引用本文复制引用
王小萌,欧天吉,马新军..无铅双钙钛矿Cs2ZrX6(X=Cl,Br,I)的第一性原理研究[J].内蒙古民族大学学报（自然科学版）,2025,40(3):84-90,7.基金项目
内蒙古自治区自然科学基金项目(2023MS01013) （2023MS01013）
