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

Abstract Twisted bilayer graphene (TBG) has taken the spotlight in condensed matter community since discovery of correlated phases. In this work, we study heterostructures 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 significant effects on band structure even case where are not aligned. Specifically, induces a large mass gap strong pseudo-magnetic fields that break layer degeneracy. Interestingly, such degeneracy can be recovered second layer. Finally, develop continuum describes structure. Our results show real-space combination is powerful tool electronic properties moiré heterostructures, explain experimental which effect plays important role.