Investigation of Structural and magnetic properties of graphene Nanoribbons doped with Fe atoms

In this paper, the stability, electronic and magnetic properties of rapheme nanoribbons with zigzag edge shape (ZGNR) doped by Fe atoms, using density functional theory (DFT) have been investigated. According to our investigations and obtained values for the formation and binding energy, the best situation for the substitution Fe atoms by carbon atoms found at the edge of ZGNR and with the carbon atoms which are bonded to the hydrogen atoms. Also if Fe atoms substituted to Hydrogen atoms instead of carbon atoms, the structure would be more energy desirable and when the structure doped by two Fe atoms in both ferro and anti ferromagnetic phases, close doping is more stable than far doping. The maximum magnetic moment is found about 5 B for Fe doping when substituted to Hydrogen atoms in F site. According to the electronic band structure calculations, the electronic and magnetic properties of ZGNR depend to situation of substituted Fe atoms and depending on what location were choose to replace the iron atoms, magnetic metal or magnetic semiconductors will be achieved.