First Principle Investigations for THE SPINTRONIC PROPERTIES OF Chlorine Functionalized Zigzag Graphene Nanoribbons

摘要

Functionalization of edges has been an effective way to tailor the electronic properties of graphene nanoribbons (GNR). In the present work, the spin dependent electronic properties of zigzag edged GNR (ZGNR), influenced via edge passivations with Cl/H in three different ways, have been investigated. All the considered structures of ZGNR were found to be energetically stable and feasible to obtain. It is revealed that passivation with CI at both the edges of the ribbon results in nonmagnetic (NM) ground state. On the other hand, single edge passivation by CI atoms exhibits magnetic ground state, which is 0.037 -0.086 eV more stable than the corresponding NM state, indicating that magnetic state can sustain for room temperatures applications. A large spin polarization, varying into 72% -81.1% was also obtained, which further promises for potential applications in novel spintronic devices.