人工晶体学报2024，Vol.53Issue(7)：1239-1248,10.
SnO2(110)/FAPbBrI2(001)界面电子结构与光学性质的第一性原理研究
First-Principles Study on Electronic Structure and Optical Properties of SnO2(110)/FAPbBrI2(001)Interface
摘要
Abstract
The electronic structure and optical properties of SnO2(110)/FAPbBrI2(001)interface were studied using first-principles based on density functional theory(DFT).FAPbBrI2 is a direct bandgap semiconductor material with a bandgap value of 1.58 eV.By constructing a model of the interface between SnO2(110)and FAPbBrI2(001),the lattice mismatch is found to be 4.28％,and the interface binding energy is-0.116 eV/A2,indicating the stability of this interface structure.Through the analysis of the density of states(DOS)of SnO2(110)/FAPbBrI2(001)interface,it was discovered that interface states primarily originated from hybridization of O 2p,1 5p,Br4p,and Pb 6p orbital electrons at the interface.Charge density difference and Bader charge analysis reveal significant charge transfer at the interface,promoting bonding between the interface atoms and enhancing interface stability.And effective charge separation led to a significant improvement in the absorption coefficient of the SnO2(110)/FAPbBrI2(001)interface compared to the surfaces of SnO2(110)and FAPbBrI2(001).关键词
第一性原理/钙钛矿材料/SnO2(110)/FAPbBrI2(001)界面/电子结构/光学性质/界面态Key words
first-principle/perovskite material/SnO2(110)/FAPbBrI2(001)interface/electronic structure/optical property/interface state分类
数理科学引用本文复制引用
李丽华,周龙杰,刘硕,王航,黄金亮..SnO2(110)/FAPbBrI2(001)界面电子结构与光学性质的第一性原理研究[J].人工晶体学报,2024,53(7):1239-1248,10.基金项目
高端外国专家项目(GDW2017410125) （GDW2017410125）
