Mo、Cr掺杂对ZnO光电特性影响的第一性原理研究  

The Effect of Mo and Cr Doping on Photoelectric Properties of ZnO:First Principle Study

作　　者：高成娟 顾秀丽 闫宇星 GAO Chengjuan;GU Xiuli;YAN Yuxing(School of Chemistry and Environmental Science,Qujing Normal University,Qujing Yunnan 655011;College of Chemistry and Chemical Engineering,Jiangxi Normal University,Nanchang Jiangxi 330027,China)

机构地区：[1]曲靖师范学院化学与环境科学学院,云南曲靖655011 [2]江西师范大学化学化工学院,江西南昌330027

出　　处：《曲靖师范学院学报》2024年第3期6-12,共7页Journal of Qujing Normal University

基　　金：云南省地方本科高校基础研究联合专项面上项目“基于区域组分调控构筑ZGO/ZGO:Cr共格型异质结及其光电特性研究”(202101BA070001-135);大学生创新创业训练计划建设项目“和光同“程”寻“影”不离:让病灶无所遁形的绿色造影剂”(S202210684027).

摘　　要：采用基于密度泛函理论第一性原理的方法,计算了本征ZnO、Mo掺杂(Mo_(Zn))和Cr掺杂(Cr_(Zn))体系的光电特性,从理论上讨论了掺杂对体系光电特性的影响.Mo_(Zn)、Cr_(Zn)表现为n型半导体,但Mo掺杂使体系带隙变宽,特征光谱发生蓝移,对可见光的吸收能力降低;而Cr掺杂使体系带隙变窄,特征光谱发生红移,拓展了可见光的响应范围.此外,掺杂Mo、Cr后均使ZnO带边朝低能端移动,使电子跃迁容易实现,有效降低了光生电子-空穴对的复合几率.可见Cr掺杂对改良ZnO有积极作用.The photoelectric properties of intrinsic ZnO,Mo-doped(Mo_(Zn))and Cr-doped(Cr_(Zn))systems have been calculated using a method based on the first principles of density generalization theory,and the effect of doping on the photoelectric properties of the systems has been discussed theoretically.Mo_(Zn) and Cr_(Zn) behave as n-type semiconductors,but Mo doping makes the system bandgap broader and the characteristic spectrum blue-shifted,reducing the absorption ability of visible light;while Cr doping makes the system bandgap narrower and the characteristic spectrum red-shifted,which expands the response range of visible light.In addition,Mo and Cr doping makes the ZnO band edges move towards the low-energy end,which makes the electron jump easy to realize and effectively reduces the composite probability of photogenerated electron-hole pairs.It can be seen that Cr doping has a positive effect on the improvement of ZnO.

关 键 词：氧化锌 掺杂 光电特性 第一性原理 

分 类 号：O431.2[机械工程—光学工程]