稀土元素La掺杂SnO材料性能的第一性原理研究  

The First Principles of the Electronic Structure and Optical Property of La-doped SnO

作　　者：文晓霞 袁令民[2] Wen Xiaoxia;Yuan Lingmin(Sichuan Tourism University School of Information and Engineering,Chengdu 610100;College of physics and Electronic Engineering,Sichuan Normal University,Chengdu 610101,China)

机构地区：[1]四川旅游学院信息与工程学院,四川成都610100 [2]四川师范大学物理与电子工程学院,四川成都610101

出　　处：《广东化工》2022年第21期31-34,共4页Guangdong Chemical Industry

基　　金：四川旅游学院校级科研项目(2020SCTU64)。

摘　　要：基于第一性原理和平面波超软赝势法计算了不同掺杂浓度下镧(La)掺杂SnO的电子结构和光学性质。计算结果表明,掺杂后体系的导带和价带都发生了下移,费米能级进入导带,呈现出n型导电。随着掺杂浓度的增加,掺杂体系的带隙增加,稳定性降低,掺杂体系的吸收边因为Burstein-Moss效应发生蓝移现象,增加了光学带隙,提高了可见光区域的光催化性。Sn_(0.875)La_(0.125)O体系的静态介电常数最大,极化能力最强,高浓度的La掺杂可以提高体系的可透光率。Based on the first-principles of density functional theory and the plane-wave ultrasoft pseudopotential method,the electronic structure and optical properties of lanthanum(La)-doped SnO with different doping concentrations were calculated by the generalized gradient approximation method.The calculation results show that both the conduction band and the valence band of the doped system move down,and the Fermi level enters the conduction band,showing n-type conduction.With the increase of doping concentration,the band gap of the doped system increases and the stability decreases,while the absorption edge of the doped system undergoes a blue-shift phenomenon due to the Burstein-Moss effect,which increases the optical band gap.The Sn_(0.875)La_(0.125)O system has the largest static permittivity and the strongest polarization ability,and has a large reflectivity of 60%in the ultraviolet region.

关 键 词：氧化亚锡 第一性原理 LA掺杂 电子结构 光学性质 

分 类 号：TQ133[化学工程—无机化工]