First principles study on the structural, electronic, and transport properties of the Armchair Graphane, fluorographene, fluorographane/graphene heterostructure nanoribbons terminated by H and F atoms

We investigate the structural, electronic, and transport properties of the Armchair graphene heterostructure nanoribbons terminated by H and F atoms, which are constructed by substituting graphane (fluorographene) nanoribbons or fluorographane nanoribbons into middle part of the armchair graphene nanoribbons, using the density functional theory (DFT) and quantum transport calculations based on the nonequilibrium Green's functions (NEGF). From the calculation of structural stability, we reveal that hybrid systems become further stable for the wider nanoroad in the middle part. All hybrid systems are semiconductors with different direct band gaps which are the functions of edge passivation and nanoroad width. Especially, the band structures near the Fermi level of hybrid systems are mainly determined by the GNRs section of edge parts. The calculated I-V curve of the AG₅/GA₁/G₅NR reveals that the current rapidly increases under a certain small range of bias voltage (0.2 V–0.6 V), but for voltages from 0.6 to 2.0 V, it is saturated. These results can be useful to develop semiconductor and gas sensors based on GNRs.