Tuning electronic transport of zigzag graphene nanoribbons by ordered B or N atom doping

Calculations of electronic structures and transport properties of zigzag graphene nanoribbons (ZGNRs) by ordered doping of a column of boron (B) or nitrogen (N) atoms were conducted using density functional theory combined with the non-equilibrium Green’s function. Introducing B or N impurity atoms into ZGNRs with an odd number of zigzag chains can suppress currents compared with the intrinsic ZGNR device. The ZGNRs with an even number of zigzag chains across their width show that B or N atom doping can increase currents compared with the intrinsic ZGNR nanojunction. Notably, B or N doping can induce a significant negative differential resistance behavior for ZGNRs with an even number of zigzag chains across their width. These findings provide avenues to modify the electronic transport of ZGNR-based systems. The findings also suggest that ZGNRs are potential materials for future nanoscale negative differential resistance device.