Half-Metallicity in Hybrid Graphene/Boron Nitride Nanoribbons with Dihydrogenated Edges

Abstract

Motivated by successful fabrication of monolayer materials consisting of hybrid graphene and boron nitride domains (Ci, L.; et al. Nat. Mater. 2010, 9, 430–435), we report a first-principles study of hybrid graphene/boron nitride (C-BN) nanoribbons with dihydrogenated edge(s). The first-principles study suggests that hybrid C-BN nanoribbons can possess half-metallicity with a certain range of widths for the graphene and BN sections. In general, the hybrid C-BN nanoribbons, either in HC1HB2–(C2)m(BN)n or HC2HB2–(C2)m(BN)n form, can undergo the semiconductor-to-half-metal-to-metal transitions as the width of both graphene and BN nanoribbons increases. The calculated electronic structures of the hybrid C-BN nanoribbons suggest that dihydrogenation of the boron edge can induce localized edge states around the Fermi level, and the interaction among the localized edge states can lead to the semiconductor-to-half-metal-to-metal transitions.