Band engineering of large scale graphene/hexagonal boron nitride in-plane heterostructure: Role of the connecting angle

Abstract The modulation of the interface topography in two-dimensional (2D) lateral heterostructure (LHS) is significant for adjusting their electronic properties. However, previous theoretical studies were usually based on dozens of atoms and ignore the irregular interface configurations. In this work, we constructed a series of graphene/hexagonal boron nitride (G/h-BN) LHS of various misorientation angles, with thousands of atoms and uniform atomic proportion. The influence of connecting angles on the electronic properties has been investigated in detail by using real-space density functional theory. Results show that the bandgap can be modified efficiently by changing the connecting angle between graphene and h-BN in LHS, on account of the mixture of diverse interfacial atomic configurations. The wave function characteristics of different interfaces can be interpreted by the strong quantum confinement and gauge field for the edge states. These findings provide a theoretical basis for elucidating the relationship between the atomic construction and electronic properties of planar G/h-BN heterostructures, which could pave a way for further controllable and tunable 2D electronic devices.