First-principles study of the electronic and optical properties of ZnO nanowires

被引：0

作者：

张富春 ^{[1
,2
,3
]}

张志勇 ^{[4
]}

张威虎 ^{[1
,2
,3
]}

阎军峰 ^{[4
]}

贠江妮 ^{[4
]}

机构：

[1] Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences

[2] Graduate University of Chinese Academy of Sciences

[3] College of Physics & Electronic Information,Yan’an University

[4] Information Science and Technology Institution,Northwest University

来源：

Chinese Physics B | 2009年 / 18卷 / 06期

关键词：

density functional theory; ZnO nanowires; electronic structure; optical properties;

D O I：

暂无

中图分类号：

O488 [介观物理];

学科分类号：

070205 ; 0805 ; 080502 ; 0809 ;

摘要：

The geometric, energetic, electronic structures and optical properties of ZnO nanowires (NWs) with hexagonal cross sections are investigated by using the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). The calculated results reveal that the initial Zn-O double layers merge into single layers after structural relaxations, the band gap and binding energies decrease with the increase of the ZnO nanowire size. Those properties show great dimension and size dependence. It is also found that the dielectric functions of ZnO NWs have different peaks with respect to light polarization,and the peaks of ZnO NWs exhibit a significant blueshift in comparison with those of bulk ZnO. Our results gives some reference to the thorough understanding of optical properties of ZnO, and also enables more precise monitoring and controlling during the growth of ZnO materials to be possible.

引用

页码：2508 / 2513

页数：6