Enhanced half-metallicity in orientationally misaligned graphene/hexagonal boron nitride lateral heterojunctions

Abstract

The ever increasing level of control in the fabrication of graphene/hexagonal boron nitride ($h$-BN) lateral heterostructures makes it promising for material realization of exotic electronic and spintronic properties of graphene. Yet recent first-principles studies have revealed that the pronounced half-metallicity expected for electrically biased freestanding graphene nanoribbons is severely suppressed when the lateral heterostructures are orientationally aligned. By properly tailoring the orientational misalignment between zigzag graphene and chiral $h$-BN nanoribbons, here we show that the half-metallicity can be substantially enhanced from the aligned case, back to be comparable in magnitude with the freestanding case. In addition, the strain energy accumulation in such misaligned heterojunctions is significantly diminished, favoring physical realization of such structures. The restored half-metallicity is largely attributed to the recovered superexchange interaction between the electrons at the opposite heterojunction interfaces. The present findings may have important implications in the development of graphene-based spintronics.