不同浓度Ag掺杂ZnO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 different concentrations of Ag doped ZnO

作　　者：范海廷 王佳默 林琳[1] FAN Hai-Ting;WANG Jia-Mo;LIN Lin(College of Science,Inner Mongolia University of Technology,Hohhot 010051,China)

机构地区：[1]内蒙古工业大学理学院,呼和浩特市010051

出　　处：《原子与分子物理学报》2021年第2期126-130,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11562016);2020年校级大学生科技创新基金。

摘　　要：基于密度泛函理论框架下的第一性原理计算方法,研究了不同浓度Ag掺杂ZnO体系的电子结构和光学性质.计算结果表明,不同浓度Ag原子代替Zn原子后会导致电子结构和光学性质有显著的改变,能带随掺杂浓度的增大带隙渐渐变窄,光吸收、反射等也随银掺杂浓度的增大先是向高能端偏移再向低能端移动.这暗示Ag掺杂ZnO对其电子结构及光学性质有很大的影响,为进一步研究掺杂对ZnO性质的影响提供理论基础.The electronic structures and optical properties of different concentrations of Ag doped ZnO system are investigated systematically by the first-principles calculations based on the density functional theory(DFT).The results show that the electronic structure and optical properties will be changed significantly when the different concentrations of Ag atoms replace Zn atoms.The band gap becomes narrower with the increase of Ag doping concentration,and the optical absorption and reflection first shift to the high energy end and then to the low energy end with the increase of Ag doping concentration.This indicates that Ag doped Zn O has a great influence on its electronic structure and optical properties,which provides a theoretical basis for further research on the effect of doping on the properties of ZnO.

关 键 词：ZNO 掺杂 电子结构 光学性质 

分 类 号：O471[理学—半导体物理]