文献类型：期刊文献

英文题名：Structural and Electronic Properties of ZnO Bilayer and Twist 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：2022

卷号：17

期号：07

外文期刊名：NANO

收录：;EI(收录号：20223412608783);WOS:【SCI-EXPANDED(收录号:WOS:000847651600008)】；

基金：The authors are thankful to Wenhua College Research Project under the project Grant Number 2020Y09.

语种：英文

外文关键词：ZnO; 2D nanomaterial; bilayer; first-principles

摘要：The band gap of the bilayers can be tuned by translation motion, and ZnO twist bilayer shows a better performance than the initial bilayer in this study. By using the first principles calculations, we study the structural and electronic properties of zinc oxide (ZnO) bilayers. Initial ZnO bilayer has a planar structure, which is different from bulk ZnO. Another kind of twist ZnO bilayer is designed by rotating 60 degrees on the basis of ZnO bilayer structure with a Zn/O atom as the axis. Both the bilayers have stable structure and high symmetry. As the interlayer distance increases, the interaction of the upper and the lower layers will weaken in both the bilayers. It is Zn atom but not O atom that plays a key role in the interlayer interaction, which has been confirmed by Mulliken charge and density of states results. The band gap of the bilayers can be tuned by translation motion, and ZnO twist bilayer shows a better performance than the initial bilayer in this study. Combining the two factors (interlayer distance and twist angle), ZnO bilayers are very hopeful to be utilized in 3D joints of nanoelectronic devices. Our results provide a detailed understanding of the structural and electronic properties of ZnO bilayers and help to predict the performance of ZnO-based two-dimensional nanoelectronics and nanocomposites.