First principles study on the boron-nitrogen domains segregated within (5, 5) and (8, 0) single-wall carbon nanotubes: Formation energy, electronic structure and reactivity

► The electronic properties, formation, cohesive energies of BN co-doped (5, 5), (8, 0) SWNTs are studied. ► The formation and cohesive energy value increases with increase in the number of BN domains. ► The inclusion of BN domains in (5, 5) SWNT exhibits a metallic to semiconductor transition. ► In (8, 0) SWNT, BN co-doping leads the further opening of the band gap with increase in BN domain size. ► These studies can proffer opportunities for developing new devices applicable in spintronic materials.