Structural dependence of piezoelectric size effects and macroscopic polarization in ZnO nanowires： A first- principles study

The piezoelectric properties of [0001]-oriented ZnO nanowires are investigated via density functional theory （DFT）. The axial effective piezoelectric coefficient of ZnO nanowires is significantly greater than the bulk value, and the coefficient increases as the nanowire size decreases. It is proved...

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Published inNano research Vol. 8; no. 6; pp. 2073 - 2081
Main Authors Qin, Chuanqiong, Gu, Yousong, Sun, Xu, Wang, Xueqiang, Zhang, Yue
Format Journal Article
LanguageEnglish
Published Beijing Tsinghua University Press 01.06.2015
Subjects
Atomic/Molecular Structure and Spectra
Biomedicine
Biotechnology
Chemistry and Materials Science
Coefficients
Condensed Matter Physics
Confusion
Density functional theory
Materials Science
Mathematical analysis
Nanotechnology
Nanowires
Piezoelectricity
Poisson's ratio
Polarization
Research Article
Zinc oxide
压电效应
原理
宏观
密度泛函理论
晶体结构参数
极化行为
氧化锌纳米线
第一代
Beijing China
China
DFT calculation
polarization
piezoelectricity
size effects
ZnO Nanowires
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Summary:The piezoelectric properties of [0001]-oriented ZnO nanowires are investigated via density functional theory （DFT）. The axial effective piezoelectric coefficient of ZnO nanowires is significantly greater than the bulk value, and the coefficient increases as the nanowire size decreases. It is proved that the enhancement comes from both the reduction of volume per Zn-O pair and the enhancement of the Poisson＇s ratio. Further study shows that the macroscopic polarization behavior of ZnO nanowires is determined by the crystal structure parameters and the ratio of surface atoms, and an analytic expression is obtained. This work provides a deeper understanding of the size effects of the piezoelectricity of ZnO nanowires and sheds some light on the confusion reported on this subject.
Bibliography:11-5974/O4
The piezoelectric properties of [0001]-oriented ZnO nanowires are investigated via density functional theory （DFT）. The axial effective piezoelectric coefficient of ZnO nanowires is significantly greater than the bulk value, and the coefficient increases as the nanowire size decreases. It is proved that the enhancement comes from both the reduction of volume per Zn-O pair and the enhancement of the Poisson＇s ratio. Further study shows that the macroscopic polarization behavior of ZnO nanowires is determined by the crystal structure parameters and the ratio of surface atoms, and an analytic expression is obtained. This work provides a deeper understanding of the size effects of the piezoelectricity of ZnO nanowires and sheds some light on the confusion reported on this subject.
ZnO Nanowires,DFT calculation,piezoelectridty,polarization,size effects
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ISSN:1998-0124
1998-0000
DOI:10.1007/s12274-015-0718-x