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引用本文格式: Li Fan-Sheng,Yu Xiao-Ying,Fang Hui,Huang Can-Sheng,Wang Ru-Zhi. Study in Effects of Oxygen Vacancy on Electronic Structure Properties of Two Dimensional (110) Thin Film ZnO Based Material [J]. J. At. Mol. Phys., 2019, 36: 1045 (in Chinese) [李凡生,余小英,房慧,黄灿胜,王如志. 氧空位对ZnO基(110)二维膜材料电子结构的影响研究 [J]. 原子与分子物理学报, 2019, 36: 1045]
 
氧空位对ZnO基(110)二维膜材料电子结构的影响研究
Study in Effects of Oxygen Vacancy on Electronic Structure Properties of Two Dimensional (110) Thin Film ZnO Based Material
摘要点击 53  全文点击 10  投稿时间:2018-11-30  修订日期:2018-12-24
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DOI编号   
中文关键词   ZnO  二维膜  氧空位  电子结构
英文关键词   ZnO  Two dimensional film  O vacancy  Electronic structures
基金项目   国家自然科学基金
作者单位E-mail
李凡生 广西民族师范学院 453291572@qq.com 
余小英 广西民族师范学院 414269867@qq.com 
房慧 广西民族师范学院 fanghwd@163.com 
黄灿胜 广西民族师范学院 3073529626@qq.com 
王如志 北京工业大学 3073529626@qq.com 
中文摘要
    在密度泛函理论方法的基础上,系统研究了本征氧化锌和氧空位氧化锌的(110)二维膜材料的形成和电子结构性质。计算分析结果表明,ZnO的本征(110)二维膜比氧空位的(110)二维膜稳定性高,ZnO的(110)二维膜有失去氧的倾向。本征ZnO的(110)膜为直接带隙型材料,带隙宽度为2.3eV,氧空位(110)膜为间接带隙型材料,带隙宽度为1.877eV。氧空位的(110)膜导带向下移动,并且导带中的能级简并化。氧空位(110)膜材料的导带底能级有2个能谷,分别位于1.877eV和1.88eV,这些位置的能级有效质量比本征膜大幅度增大,这些位置的电子速度普遍较低。ZnO的(110)膜产生氧空位之后,Zn的s电子参与形成其价带顶能级。氧空位(110)膜材料中Zn-O键的混合型结合倾向增大。
英文摘要
    The formation and electronic structures of the intrinsic ZnO (110) film and oxygen vacant ZnO (110) film are studied by density functional theory calculation method. The results indicate that the stability of intrinsic ZnO (110) film is higher than that of the oxygen vacant ZnO (110) film, the intrinsic ZnO (110) film tends to lose oxygen. The intrinsic ZnO (110) film is direct band gap type material, the oxygen vacant ZnO (110) film is indirect band gap type material. The band gaps are 2.3eV and 1.877eV, respectively. The conduction band is moved to Fermi level and the bands within it tend to degenerate. There are two energy band valleys of conduction band for the oxygen vacant ZnO (110) film, they locate at 1.877eV and 1.88eV. The effective masses of these bands are larger than that of the intrinsic film, the electon velocity is low in general. The s electrons of Zn tend to form top valance bands for the oxygen vacant ZnO (110) film. The hybridization trend of covalence and ionic bonding is intensified.

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