The electronic properties of different chiralities of defected boron nitride nanotubes: Theoretical study
We theoretically studied the impact of electronic properties of different chiralities of defected boron
nitride nanotubes. We found that the bonds lengths and bonds angels for all boron nitride nanotubes
significantly vary around the Stone-Wales defects sites. In all structures under study, the 7-7 ring fusion
is the most endothermic site. Besides the significant decrease of bond angles may significantly contribute
to the higher endothermicity of these sites. Furthermore, we found that the tube chiralities play a crucial
rule in band gap values. Besides, introducing Stone-Wales defects significantly reduce the band gap
values of boron nitride nanotube with no effect observed on the different orientations of Stone-Wales
defects. Besides, the electron density of valence band is mostly localized on the BeN bonds at the
defective area with slight distribution on the nitrogen atoms around the defected region and the electron
density of the conduction band is distributed on the BeN pairs along the nanotube axis