Structure and gap opening of graphene with Fe doped bridged trivacancy

Abstract

First principle calculations using density functional theory have been performed to explore the structures, energy band gap, and magnetism of graphene with bridged-trivacancy and Fe dopant. Three possible structures are identified, where Fe locates at different sites in the trivacancy. The adsorption of Fe in the graphene trivacancy opens an energy gap in graphene, with the value of 0.1eV, 0.25eV, and 0.4eV for the three possible structures, respectively. The structure with gap of 0.4eV exhibits no magnetism, while the other two structures possess a magnetic moment of 2.0μB. The opening of the energy gap is related with the reduced numbers of dangling bonds resulting from the Fe embedded in. These results provide insights to engineer graphene’s properties through defect addition and manipulation for industrial semiconductor applications such as the photocatalytic technology and graphene based electronics.