3D-Graphene/Boron Nitride-stacking Material： a Fundamental van der Waals Heterostructure

作     者：FU Peng JIA Ran WANG Jiana Roberts I. EGLITIS ZHANG Hongxing 

作者机构：Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China Institute of Solid State Physics University of Latvia 8 Kengaraga Str. Riga LV1067 Latvia 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2018年第34卷第3期

页      面：434-439页

核心收录：

学科分类：081302[工学-建筑设计及其理论] 08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0813[工学-建筑学] 

基　　金：Supported by the National Natural Science Foundation of China(No.21573088) and the Financial Support from Latvian Government Fellowship for Research in Latvia 

主　　题：van der Waals heterostructure Graphene h-BN Density functional theory Electronic property 

摘      要：The 3D periodic graphene/h-BN（G/BN） heterostuctures were studied. The stacking forms between the graphene and h-BN layers were discussed. The varieties of the geometric and electronic configurations at the inte face between graphene and h-BN layers were also reported. The metal-semiconductor transform of the G/BN material can be achieved by adjusting the stacking form of the h-BN layers or changing the proportion of graphene layers in the unit cell. An electrostatic potential well was found at the interface. Due to the potential well and the only dispersion correlation at the interface, the dielectric constant εzz in vertical direction was independent on the variety of the thickness or the proportion of the compositions in an unit cell.