燕山大学学报2018，Vol.42Issue(1)：38-43,6.DOI:10.3969/j.issn.1007⁃791X.2018.01.006
FTO薄膜电子结构和光学性质的PBE0方法研究
Study on electronic structures and optical properties of FTO thin films based on PBE0 method
摘要
Abstract
The structure and optical properties of pure SnO2and SnO2: F are simulated by the PBE0 method based on density functional theory.The band gap calculation results show that the PBE0 method is closest to the experimental data.The pure SnO2and SnO2:F band structures and the electron density of states are calculated by the PBE0 method.After F doping,the local state density of the system increases,and the Fermi energy enters the conduction band,which proves that F doping is beneficial to enhance the conductivity of SnO2.Increasing F doping concentration can decrease the plasma frequency and reduce the infrared radiation rate of FTO thin films. After F doped with SnO2,the dielectric function spectrum is red shifted.关键词
FTO薄膜/第一性原理/电子结构/光学性质Key words
FTO thin films/first principles/electronic structure/optical properties分类
数理科学引用本文复制引用
郁建元,王立坤,牛孝友,王丽,赵洪力..FTO薄膜电子结构和光学性质的PBE0方法研究[J].燕山大学学报,2018,42(1):38-43,6.基金项目
国家重点研发计划资助项目(2016YFB0303902) （2016YFB0303902）
河北省应用基础研究计划重点基础研究资助项目(17961109D) （17961109D）
唐山市科技支撑计划项目(15110205a) （15110205a）
