An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures  

作　　者：Min Long Pierre A.Pantaleón Zhen Zhan Francisco Guinea JoseÁngel Silva-Guillén Shengjun Yuan 

机构地区：[1]Key Laboratory of Artificial Micro-and Nano-structures of Ministry of Education and School of Physics and Technology,Wuhan University,Wuhan,430072,China [2]Imdea Nanoscience,C/Faraday 9,28015,Madrid,Spain [3]Donostia International Physics Center,Paseo Manuel de Lardizábal 4,20018,San Sebastián,Spain [4]Ikerbasque,Basque Foundation for Science,48009,Bilbao,Spain [5]Wuhan Institute of Quantum Technology,Wuhan,430206,China

出　　处：《npj Computational Materials》2022年第1期687-696,共10页计算材料学（英文）

基　　金：This work is supported by the National Science Foundation of China(Grant No.11774269 and No.12047543);IMDEA Nanociencia acknowledges support from the“Severo Ochoa"Programme for Centres of Excellence in R&D(Grant No.SEV-2016-0686);P.A.P and F.G.acknowledge funding from the European Commission,within the Graphene Flagship,Core 3,grant number 881603;the grant NMAT2D(Comunidad de Madrid,Spain);S.Y.acknowledges funding from the National Key R&D Program of China(Grant No.2018YFA0305800).

摘　　要：Twisted bilayer graphene(TBG)has taken the spotlight in the condensed matter community since the discovery of correlated phases.In this work,we study heterostructures of TBG and hexagonal boron nitride(hBN)using an atomistic tight-binding model together with semi-classical molecular dynamics to consider relaxation effects.The hBN substrate has significant effects on the band structure of TBG even in the case where TBG and hBN are not aligned.Specifically,the substrate induces a large mass gap and strong pseudo-magnetic fields that break the layer degeneracy.Interestingly,such degeneracy can be recovered with a second hBN layer.Finally,we develop a continuum model that describes the tight-binding band structure.Our results show that a real-space tight-binding model in combination with semi-classical molecular dynamics is a powerful tool to study the electronic properties of moiréheterostructures,and to explain experimental results in which the effect of the substrate plays an important role.

关 键 词：BORON ELECTRONIC TWISTED 

分 类 号：TQ127.11[化学工程—无机化工]