The effect of H adsorption on the electronic and magnetic states in the hybrid structure of graphene and BN

First-principle calculation was conducted to study the electronic and magnetic states in the hybrid structure of boron nitride (BN) and graphene, in particular, on the effect of hydrogen adsorption. The results illustrated that the adsorption of a hydrogen atom could inject an electron, and thus affect the electronic and magnetic states. The mid-gap states cross Fermi levels might be produced or suppressed upon hydrogen adsorption, dependent on whether the numbers of B and N atoms replaced by C atoms were the same or not. Hence, the adsorbed hydrogen atom induced a transition in the hybrid material from the semiconducting state to the metallic state. Referencing to the partial density of states (PDOS) of top and down spins, the hybrid structures with equal numbers of N and B atoms did not exhibit magnetism, while those with unequal numbers of N and B atoms did. The magnetic properties of such a hybrid structure could be changed through hydrogen adsorption and, were closely related to the adsorption sites of H atoms and the shape of graphene domains.