Semiconductor–halfmetal–metal transition and magnetism of bilayer graphene nanoribbons/hexagonal boron nitride heterostructure

Abstract

The paper presents the results of ab initio study of electronic structure modulation and edge magnetism in the antiferromagnetic (AF) bilayer zigzag graphene nanoribbons (AF-BZGNR)/hexagonal boron nitride (h-BN(0001)) semiconductor heterostructure induced with transverse external electric field (Eext) and nanomechanical compression (extension), performed within the framework of the density functional theory using Grimme׳s DFT(PBE)-D2 scheme. For the first time we established critical values of Eext and interlayer distance in the bilayer for the BZGNR/h-BN(0001) heterostructure providing for semiconductor–halfmetal–metal phase transition for one of the electron spin configurations. We discovered the effect of preserved local magnetic moment (0.3μB) of edge carbon atoms of the lower (buffer) graphene nanoribbon during nanomechanical uniaxial compression (or extension) of the BZGNR/h-BN(0001) semiconductor heterostructure. It has been demonstrated that magnetic properties of the AF-BZGNR/h-BN(0001) semiconductor heterostructure can be controlled using Eext. In particular, the local magnetic moment of edge carbon atoms decreases by 10% at a critical value of the positive potential. We have established that local magnetic moments and band gaps can be altered in a wide range using nanomechanical uniaxial compression and Eext, thus making the AF-BZGNR/h-BN(0001) semiconductor heterostructure potentially promising for nanosensors, spin filters, and spintronics applications.