Half-metallicity in hole-doped nitrogenated honey graphene: A first-principles study

We have investigated the structural, electronic and magnetic properties of hole-doped nitrogenated honey graphene by first-principles calculations. Remarkably, there exists a stable half-metallic ferromagnetism phase with the average spin magnetic moment per carrier of near 1.0 mu(B) in this monolayer system as the carrier density increases from 0 to 1.5 x 10(14) cm(-2). With further increase of carrier density, the half metal state vanishes, while the magnetic state remains until the carrier density reaches 4.5 x 10(14) cm(-2). Our analysis reveals that the predicted itinerant magnetism arises from an exchange splitting of the electronic states at the top of the valence band, where the density of states shows a van Hove singularity. In addition, we have also studied the electron-doped nitrogenated honey graphene, and find the magnetic features are similar to those of the hole-doped system. As synthesis of monolayer nitrogenated honey graphene was reported, half-metallicity of nitrogenated honey graphene are feasible. (C) 2017 Elsevier B.V. All rights reserved.