稀土元素(La、Y)掺杂SnO电子结构和光学性质的第一性原理研究  

First-principles Study on Electronic Structure and Optical Properties of Rare Earth Element(La,Y) Doped in SnO

作　　者：文晓霞 袁令民[2] Wen Xiaoxia;Yuan Lingmin(School of Information and Engineering,Sichuan Tourism University,Chengdu 610100,China;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：《山东化工》2022年第23期57-61,65,共6页Shandong Chemical Industry

基　　金：四川旅游学院校级科研项目(2020SCTU64)。

摘　　要：利用第一性原理计算研究了稀土元素(La、Y)掺杂SnO的电子结构和光学性质,计算结果表明,La、Y掺杂改变了体系的能带结构,未掺杂SnO为间接带隙半导体,La、Y掺杂后均变为直接带隙半导体。掺杂后,导带和价带均下移,费米能级进入导带,提高了体系的导电性能,实现了n型掺杂,La、Y单掺的带隙变窄,共掺体系的带隙变宽。La、Y掺杂后都提高了体系的静态介电常数,扩大了光吸收范围,并出现了新的吸收峰,提高了可见光区域的光催化性,其中共掺体系的变化最明显。La掺杂造成体系的能量损失增大,共掺体系的能量损失最小,且反射率最低,可显著提高掺杂体系的透光率。In this paper,first-principles calculations are used to study the electronic structure and optical properties of rare earth element(La,Y)doped SnO.The calculation results show that La,Y doping changes the energy band structure of the system,and the undoped SnO is an indirect band Gap semiconductors,La,Y doping become direct band gap semiconductors.After doping,both the conduction band and the valence band move down,and the Fermi level enters the conductor,which improves the conductivity of the system,and realizes the n-type doping,the narrowing of the band gap of La and Y single doping,and the band gap of the co-doped system gap widens.La and Y doping both increased the static dielectric constant of the system,expanded the light absorption range,and appeared a new absorption peak,which improved the photocatalytic activity in the visible light region,and the co-doped system had the most obvious change.La doping causes the energy loss of the system to increase,and the co-doped system has the smallest energy loss and the lowest reflectivity,which can significantly improve the light transmittance of the doped system.

关 键 词：氧化亚锡 第一性原理 La、Y掺杂 电子结构 光学性质 

分 类 号：TQ013[化学工程]