Electronic and Magnetic Properties of Fe-Doped Graphene: A First-Principles Study

Abstract

Graphene’s exceptional electronic properties make it a candidate for next-generation nanoelectronics. Doping with transition metals is a promising method to tailor its properties for spintronic applications. In this work, density functional theory (DFT) was employed to investigate the effects of Fe doping on the electronic and magnetic behavior of graphene. Structural relaxation confirmed stable incorporation of Fe atoms into graphene lattices at substitutional sites. Electronic band structure analysis revealed the introduction of spin-polarized impurity states near the Fermi level, leading to metallic behavior. Magnetic moment calculations indicated localized moments of approximately 2.1 μB per Fe atom, consistent with ferromagnetic coupling tendencies. Charge density distribution demonstrated hybridization between Fe 3d orbitals and C 2p orbitals, enhancing spin polarization. These results suggest that Fe-doped graphene exhibits half-metallicity, suitable for applications in spin filters and magnetic memory devices. The theoretical findings provide a strong foundation for experimental synthesis of Fe-doped graphene for practical spintronic systems.