Enhanced metallicity and spin polarization in zigzag graphene nanoribbons with Fe impurities

We present the first principles calculations of zigzag graphene nanoribbons (ZGNR), passivated and substitutionally doped with Fe atoms. The structural stability, electronic structures and transport properties have been discussed within the frame work of density functional theory. Present calculations revealed that ribbons with a single Fe impurity per unit cell exhibit magnetic ground state independent of the site of impurity atom. All the structures have stable binding and one-edge Fe-passivated ZGNR is the most stable configuration in contrast to other considered structures including the pristine one. The electronic properties are found sensitive to the impurity site rather than the GNR width. Our findings include the possibility of converting pristine ZGNR into highly conducting ribbons which can also sustain the spin polarized current. A high spin polarization (up to 95%) has been achieved which pledges for its potential application in spintronic devices. (C) 2013 Elsevier B.V. All rights reserved.