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. (c) 2019 Elsevier B.V. All rights reserved.