Characterization of the structural, electronic, and magnetic properties of graphene and boron nitride nanoribbons with hexagonal doping

We employed first -principles calculations to investigate the structural, electronic, and magnetic properties of carbon/boron nitride nanoribbons in different sizes and doping, using twenty-eight zigzag and armchair configurations. We note that the structures present dynamic stability, with formation energies slightly higher than those of the respective undoped nanoribbons. Our electronic calculations revealed that BN-doped armchair carbon nanoribbons exhibit narrow bandgap semiconductor behavior. Most of the zigzag carbon nanoribbons doped with BN exhibited metallic behavior, in addition to exhibiting non -zero spin polarization in these cases. However, carbon -doped boron nitride nanoribbons in both configurations - zigzag and armchair - exhibited wide -gap semiconductor behavior. We also observed that the energy gap in the band structure directly depends on the doping position. The incorporation of boron and nitrogen pairs into the center of the zigzag carbon nanoribbons does not significantly alter the magnetic properties of the nanoribbons. However, when performed at or near the edges, it results in significant changes in spin polarization. Therefore, based on these results, we can consider potential applications of these nanoribbons in electronic devices.