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引用本文格式: Li Ya-Sha,Huang Tai-Huan,Xie Yun-Long,Xu Cheng,Liu Guo-Cheng. First principle study of the interfacial structure of ZnO(002)/β-Bi2O3(210) in zinc oxide varistors [J]. J. At. Mol. Phys., 2019, 36: 1003 (in Chinese) [李亚莎,黄太焕,谢云龙,徐程,刘国成. 氧化锌电阻阀片中ZnO(002)/β-Bi2O3(210)界面结构的第一性原理研究 [J]. 原子与分子物理学报, 2019, 36: 1003]
 
氧化锌电阻阀片中ZnO(002)/β-Bi2O3(210)界面结构的第一性原理研究
First principle study of the interfacial structure of ZnO(002)/β-Bi2O3(210) in zinc oxide varistors
摘要点击 71  全文点击 9  投稿时间:2018-06-25  修订日期:2018-07-24
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DOI编号   
中文关键词   ZnO电阻阀片  界面电荷分布  内建电场
英文关键词   ZnO resistors  interface charge distribution  built-in field
基金项目   国家自然科学基金
作者单位E-mail
李亚莎 三峡大学电气与新能源学院 liyasha@ctgu.edu.cn 
黄太焕 三峡大学电气与新能源学院 1293229155@qq.com 
谢云龙 三峡大学电气与新能源学院  
徐程 三峡大学电气与新能源学院  
刘国成 三峡大学电气与新能源学院  
中文摘要
    为了从物质微观结构上了解氧化锌避雷器阀片的性能,采用基于密度泛函理论的第一性原理方法对ZnO(002)/β-Bi2O3(210)界面结构进行弛豫和电子结构计算。结果表明弛豫后,原子间的键长发生改变。界面区域差分电荷密度图和原子布居分析可得ZnO层片中Zn原子电荷缺失,β-Bi2O3层片中O原子电荷富集,ZnO层片向β-Bi2O3层片转移电子电荷23.61e。晶界结构的内建电场由ZnO层片指向β-Bi2O3层片,内建电场是ZnO电阻阀片具有非线性伏安特性的重要原因。界面附近态密度表明界面的结合主要依靠ZnO层片中Zn原子与β-Bi2O3层片中O原子相互作用。计算显示ZnO(002)/ β-Bi2O3(210)界面结合较强,界面能约为-4.203J/m2。本文研究结果对于研制高性能非线性伏安特性氧化锌电阻片提供了机理解释和理论支持。
英文摘要
    In order to research the performance of the zinc oxide arrester from the microstructure, the first principle pseudo-potential plane was used in the calculation of the relaxation displacement and electronic population of the interfacial structure of ZnO(002)/β-Bi2O3(210). The calculation results show the bond length has changed. calculations of charge density difference and atom population were performed. It shows that O atoms in β-Bi2O3 slab capture electron which come from Zn atoms in ZnO slab. The electron charge 23.61e is transferred from the ZnO layer to the β-Bi2O3 layer. It can be further concluded that the built-in electric field points from ZnO slab to β-Bi2O3 slab, when the electrostatic potential was illustrated. The electric field is an important reason for the nonlinear volt-current characteristic. The electronic density of states revealed that the adhension of the interface is mainly contributed by the force between Zn in ZnO slab and O in β-Bi2O3 slab. The calculation shows that the interface is strong, and the interface energy is about -4.203J/m2. The results of this study provide the mechanism and theoretical support for the development of high performance nonlinear volt -current ZnO varistors.

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