Doping-induced giant rectification and negative differential conductance (NDC) behaviors in zigzag graphene nano-ribbon junction

By p-type and n-type doping on the electrode edges of V-notched zigzag graphene nano-ribbons (ZGNRs), four V-notched ZGNR-based PN-junctions are designed theoretically. The electronic transport properties of the doped and un-doped V-notched ZGNRs are studied applying non-equilibrium Green's function method combined with the density functional theory. The numerical results show that, the doped systems are less conductive than the un-doped system, because after doping the transition states become localized. To our surprise, the ZGNR-based PN-junctions do not show obvious rectification by purely doping the boron atoms and nitrogen atoms on the edges of two ZGNR electrodes respectively. However, after hydrogenated the doped boron atoms and nitrogen atoms, the ZGNR systems present giant rectifications with the maximum rectification ratios up to ${10}^6～{10}^7$, which attributed to the vanishing of overlap between left-electrode sub-band and right-electrode sub-band in the negative bias regime after the doped boron and nitrogen atoms being hydrogenated. Due to the same reason, the hydrogenated doping systems also show large negative differential conductance behaviors.