Electronic properties and migration pathways of Cl functionalized zigzag graphene nanoribbons

We have investigated the electronic properties of pristine and Cl functionalized zigzag graphene nanoribbons (ZGNR) by employing density functional theory (DFT) based calculations. The migration pathways of Cl adatom adsorption on Cl functionalized ZGNR are also discussed. It is revealed that Cl functionalization results in additional electronic states across the Fermi level which enhances the metallic character of ZGNR. Interestingly, it is predicted that migration of Cl adatom on ZGNR network is most likely to take place along the ribbon edges whereas migration across the ribbon width is found least energetically favorable.