Electronic and Transport Properties Depending on the Edge Termination in Zigzag Graphene Nanoribbons

We reported here the first-principle studies on the electronic and transport properties of the zigzag graphene nanoribbons which are terminated by the different edge functional groups including the oxygen atoms as well as the imine groups. The calculated results indicated that the electronic structures of zigzag graphene nanoribbons are significantly determined by the concentration of the chemical edge terminations. The obtained band structures presented the obviously variations from the spin-restricted metal characteristics, the semi-conductive behaviors to the spin-polarized states with the decrease of the concentration for the substituted groups in zigzag graphene nanoribbons. Those results lead to the effectively controlling to the low-bias transport properties of the junctions based on these kinds of zigzag graphene nanoribbons.