Cr、Cu掺杂ZnO电子结构和光学性质的理论计算  

Theoretical calculation of electronic structure and optical properties of Cr and Cu doped ZnO

作　　者：何瑞强 王皓渤 林琳[1] 迎春[1] HE Ruiqiang;WANG Haobo;LIN Lin;YING Chun(School 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010051

出　　处：《内蒙古工业大学学报（自然科学版）》2023年第6期493-499,共7页Journal of Inner Mongolia University of Technology：Natural Science Edition

基　　金：内蒙古工业大学科学研究项目(ZZ202016);内蒙古自治区直属高校基本科研业务费项目(JY20220239,ZTY2023011)。

摘　　要：采用基于密度泛函理论的第一性原理平面波超软赝势方法,对Cr、Cu掺杂ZnO的电子结构和光学性质进行了计算分析。计算结果表明:Cr-Cu共掺杂体系晶胞体积介于二者单掺杂体系之间,形成能最低,体系最稳定。Cr-Cu共掺杂后费米能级进入导带,价带顶下移,带隙较Cr单掺杂时有所降低。共掺杂体系费米能级附近的电子态更加丰富,介电函数虚部强度在低能端方向的峰较Cu单掺杂时有所提高。Cu的引入使共掺杂体系吸收带边相对于Cr单掺杂有一定程度的红移,Cr、Cu的3d电子态的引入使得其在可见光区域及紫外光区域的吸收均有所增强。The electronic structure and optical properties of Cr and Cu doped ZnO were calculated by the first-principles plane-wave ultrasoft pseudopotential of the density functional theory.The results show that the cell volume of Cr and Cu co-doping system is between the two single doping,the formation energy is the lowest and the system is the most stable.After Cr-Cu co-doping,the Fermi level enters the conduction band and the valence band top moves down.The band gap is lower than that of Cr single doping but still larger than that of undoped ZnO.The electronic states near the Fermi level of the co-doped system are more abundant,and the imaginary part of the dielectric function in the low energy end direction is higher than that of Cu single doping.The introduction of Cu makes the absorption band edge of the co-doped system red shift compared with Cr single doping.The introduction of 3d electronic states of Cr and Cu enhances the absorption in the visible region and ultraviolet region.

关 键 词：氧化锌 掺杂 电子结构 光学性质 

分 类 号：O471[理学—半导体物理]