不同维度ZnO能带结构和电子态密度的研究  

Research on band structures and electronic densities of states of ZnO in different dimensions

作　　者：许钟华 牙莉荀 黄宝丹 劳妃玲 房慧[1] 陈春燕[1] XU Zhong-Hua;YA Li-Xun;HUANG Bao-Dan;LAO Fei-Ling;FANG Hui;CHEN Chun-Yan(College of Mathematics,Physics and Electronic Information Engineering,Guangxi Normal University for Nationalities,Chongzuo 532200,China)

机构地区：[1]广西民族师范学院数理与电子信息工程学院,崇左532200

出　　处：《原子与分子物理学报》2021年第4期138-142,共5页Journal of Atomic and Molecular Physics

基　　金：广西高校中青年教师科研基础能力提升项目(2020KY20013);广西民族师范学院科学研究人才启动项目(2019BS002);中国大学生创新创业训练计划项目(201910604066);广西高等学校千名中青年骨干教师培育计划。

摘　　要：本文采用基于密度泛函理论的第一性原理计算方法来研究不同维度ZnO的能带结构和电子态密度.参考实验上的ZnO晶格参数构建不同维度的ZnO模型并进行结构优化后再计算能带结构和电子态密度.研究结果表明二维和三维ZnO都属于直接带隙半导体且二维ZnO的禁带宽度大于三维ZnO;从三维变到二维,ZnO的电子局域化程度变高且Zn 3d轨道电子从能量较低的能级向能量较高的能级跃迁.本文的研究展示了二维和三维ZnO能带结构和电子态密度的异同,为二维ZnO基的器件研究提供了一定的理论参考价值.The first principle pseudopotential method based on density functional theory is used to research the band structures and electronic densities of states of ZnO in different dimensions. The ZnO crystal models in different dimensions are constructed after referencing to the experimental ZnO lattice parameters. The ZnO crystal models in different dimensions were optimized, and then the band structures and electronic densities of states are calculated. The results show that the two-dimensional and three-dimensional ZnO both are direct bandgap semiconductor and the bandgap of two-dimensional ZnO is larger than that of three-dimensional ZnO. From three-dimensional to two-dimensional, the degree of electronic localization of ZnO becomes higher and the Zn 3d orbital electrons transfer from low energy level to high energy level. This research reveals that the differences of band structures and electronic densities of states between the three-dimensional and two-dimensional ZnO and provides a theoretical reference for the researches of two-dimensional ZnO based devices.

关 键 词：氧化锌 第一性原理 能带结构 电子态密度 

分 类 号：O471.5[理学—半导体物理]