GGA+U方法研究氧空位(V_(O))和不同浓度Y对ZnO光电性质的影响  

The Effect of Oxygen Vacancy(V_(O))and different Y Concentration on the Photoelectric Properties of ZnO was Studied by GGA+U Method

作　　者：庞国旺 史蕾倩 潘多桥 刘晨曦 雷博程 张丽丽 Pang Guowang;Shi Leiqian;Pan Duoqiao;Liu Chenxi;Lei Bocheng;Zhang Lili(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters,College of Physical Science and Technology,Yili Normal University,Yining,Xinjiang 835000,China)

机构地区：[1]伊犁师范大学物理科学与技术学院,新疆凝聚态相变与微结构实验室,新疆伊宁835000

出　　处：《伊犁师范大学学报（自然科学版）》2021年第4期28-34,共7页Journal of Yili Normal University：Natural Science Edition

基　　金：新疆维吾尔自治区重点实验室开放课题(2021D04015);新疆维吾尔自治区高校科技计划项目(XJEDU2021Y044);伊犁师范大学博士启动基金(2021YSBS009).

摘　　要：采用GGA+U方法研究了Zn_(1-x)Y_(x)O_(0.875)(x=0.125、0.25、0.375)体系的电子结构和光学性质.结果表明,共掺体系中Y的掺杂浓度越高体系越容易形成;掺杂后各体系禁带中均出现杂质能级,在导带底和价带顶之间形成能量差,充当了“桥梁作用”,降低了电子发生跃迁时所需要的能量,其中Zn_(0.625)Y_(0.375)O_(0.875)的能量差最小,电子最容易发生跃迁,光催化能力最强;共掺杂体系的吸收光谱出现在可见光范围内,当共掺杂体系中Y浓度为0.375 at%时,在可见光范围内出现较强的吸收峰,表明该体系对可见光的响应最好.The electronic structure and optical properties of Zn_(1-x)Y_(x)O_(0.875)(x=0.125,0.250,0.375)system were studied by GGA+U method.The results show that the higher the doping concentration of Y in the co-doped system,the easier the system is to form.Impurity energy l eVels appear in the forbidden band of each system after doping,and an energy difference is formed between the bottom of conduction band and the top of valence band,which acts as a"bridge effect"and reduces the energy required for electron transition,among which the energy difference of Zn_(0.625)Y_(0.375)O_(0.875) is the smallest,and the electrons are the easiest to transition,and the photocatalytic ability is the strongest.The main peak of imaginary part of dielectric function of each doping system moves to low-energy region,and the size of main peak increases with the increase of Y concentration.All doping systems appear red shift phenomenon in absorption spectrum,and the light absorption intensity in low-energy region is obviously improved,which is beneficial to improve the photocatalytic activity of ZnO in visible light region.

关 键 词：ZNO Y掺杂 电子结构 光学性质 

分 类 号：TM23[一般工业技术—材料科学与工程]