文献类型：期刊文献

英文题名：Tuning the Electronic Structure of ZnO Bilayer: A First-Principles Study

作者：Yu, Wen[1];Wang, Xiao[2];Li, Chuanguo[1]

机构：[1]Wenhua Coll, Wuhan 430074, Peoples R China;[2]East China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China

年份：2019

卷号：19

期号：5

起止页码：2839

外文期刊名：JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000458402700050)】；

基金：This work is supported by the Natural Science Foundation of Hubei Province (No. 2015CKC898), the Science and Technology Research Project of Education Department of Hubei Province (No. B2015186) and the Scientific and Technological Innovation Team of Hubei Province (No. T201531).

语种：英文

外文关键词：ZnO; 2D Nanomaterial; Interlayer; First-Principles

摘要：In this study, a ZnO bilayer is modeled, and the electronic structure is investigated by a first-principles calculation. Unlike a ZnO monolayer, the Zn and O atoms in the same layer of a ZnO bilayer have a small difference in the z coordinate, which is attributed to both intralayer and interlayer actions. An external electric field perpendicular to the basal plane causes a low-buckled structure of the bilayer, and the deformation increases with the E-field. The electronic structure of the ZnO bilayer can also be tuned by the E-field. Charge transfer increases between the upper and the lower layers, and the bilayer shows more metallicity when the E-field increases. The present study can help us understand more about the electronic structures of ZnO materials for potential applications in electronics and optoelectronics.