Fe-Doped Armchair Graphene Nanoribbons for Spintronic/Interconnect Applications

In this study, we investigate structural stability, and electronic and transport properties of Fe terminated/doped armchair graphene nanoribbons (AGNR) through first-principles calculations based on density functional theory. Results show that substitutional Fe impurities have a stable bonding with AGNR and center of the ribbon is regarded as the most preferred doping site. The observed magnetic moment of an Fe atom varies from 1.95 mu(B) to 2.93 mu(B) depending upon the doping site. The electronic structure calculations reveal breaking of degeneracy for the opposite spin states which is further supported by the density of states and the projected density of state analysis. Spin polarization of 60% was obtained which can be tuned by varying the position of Fe atoms. Moreover, there exist a number of conduction channels crossing the Fermi level and thereby causing high metallicity for all the ribbons irrespective of ribbon widths or the position of Fe impurity. The observed high metallic behavior is further confirmed by the transmission spectrum and current versus voltage (I-V) calculations. The present results show the potential of considered nanoribbons for the spintronic/interconnect applications.