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

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 ( E ext ) 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 ( 0.3 μ B ) 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.