Here, we present first-principles calculations to understand the electronic transport properties (i.e. I-V characteristics) of zigzag graphene nanoribbons (ZGNR) while their edges are functionalized with halogens. The halogen functionalization has been considered in two different manner viz. (i) halogen functionalization at one edge of the ribbon while other edge is passivated by H (X-ZGNR-H) and (ii) halogen functionalization at both edges of the ribbon (X-ZGNR-X). Findings thus obtained are compared with their pristine (H-ZGNR-H) counterparts. It is revealed that halogen functionalization could enhance the magnitude of current significantly. Moreover, it is noticed that X-ZGNR-X exhibit larger current than that of X-ZGNR-H. Interestingly, Br functionalization gives maximum current whereas minimum was observed for F functionalization. Present findings may be used for designing metallic contacts in graphene based devices.
展开▼
