Abstract
It is an important issue to induce the magnetic channel and band gap in pristine graphene by creating monovacancies. However, the graphene containing monovacancies is not found to be truly half metallic. The tuning of its electronic properties via C/N-adsorption has been investigated using the first-principles density functional theory (DFT) calculations, with the aims to achieve 100% spin-polarization and enhanced magnetism. C/N-adsorption generates half metallicity in graphene containing monovacancies and magnetic moment is found to be almost double/triple as compared to case of monovacancies only. The origin of magnetism has been identified via interaction of p-states of adsorbed atom with p-states of inequivalent C-atoms present in the vicinity of adsorption site. Our results indicate that the surface adsorption of C/N is a promising approach to enhance the potential of graphene in future spintronic and magnetic device applications.
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