Piezoelectricity and electronic structures of ZnO thin films: A density functional theory study

被引：2
作者：
Zhang, Aihua [1 ]
Liu, Wei [1 ]
Zhang, Yan [1 ,2 ,3 ]
机构：
[1] Chinese Acad Sci, Beijing Inst Nanoenergy & Nanosyst, Beijing 100085, Peoples R China
[2] Lanzhou Univ, Inst Theoret Phys, Lanzhou 730000, Peoples R China
[3] Lanzhou Univ, MOE, Key Lab Magnetism & Magnet Mat, Lanzhou 730000, Peoples R China
来源：
SURFACE SCIENCE | 2015年 / 642卷
关键词：
Piezoelectricity; Size effect; Density functional calculations; Zinc oxide; POLAR OXIDE SURFACES; AB-INITIO; POLARIZATION; CONSTANTS;
D O I：
10.1016/j.susc.2015.07.009
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The piezoelectric polarization of ZnO (0001) thin films is calculated for varying thickness. A new depolarization mechanism based on the occupation of quantum states induced by the internal electric field is proposed to explain the asymptotical deviation of piezoelectric polarization of thin films from the bulk value. The mechanism is also related to the stability of ZnO polar surfaces. The internal electric field is also demonstrated to have important influence on the defect electronic structures of vacancy-doped ZnO thin films. (C) 2015 Published by Elsevier B.V.
引用
收藏
页码：45 / 50
页数：6
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