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

• Published in: Nano research Vol. 8; no. 6; pp. 2073 - 2081
• Main Authors: Qin, Chuanqiong, Gu, Yousong, Sun, Xu, Wang, Xueqiang, Zhang, Yue
• Format: Journal Article
• Language: English
• 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

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...