Influence of Stone–Wales defects on the structural and electronic properties of double-walled boron nitride nanotubes: density functional theory

Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes

“…The properties of BNNTs and hexagonal boron nitride sheets (h-BNs) are sensitive to their intrinsic defects, such as vacancies, 16 antisites, 17 Stone-Wales (SW) defects and nonhexagonal allotrope, [18][19][20] and hybridization. 10 For example, the elastic modulus of multiwalled BNNTs was experimentally measured using an electric-field-induced high-order resonance technique to be 906.2 GPa, and this value decreases to 662.9 GPa according to the vacancies.…”

“…According to the DFT simulation results, the B-B and N-N bonds formed by the SW defects are unfavorable energetically and reduce the band gap of BNNT slightly. 18,19 Nonetheless, the wide band gap semiconducting characteristics is still retained and the electrical properties of BNNTs do not change significantly. In this respect, the SW defect can allow the defect engineering of BNNTs and BNNT-based nanocomposite materials for nano electromechanical systems.…”

Defect-Induced Transport Enhancement in Carbon–Boron Nitride–Carbon Heteronanotube Junctions

“…Regarding the electronic structure, introducing defects in nanotubes has a nontrivial influence on their electronic structure, e.g., defect-induced deformations in CNTs − lead to an extreme decrease in the electronic transport, whereas in BNNTs, defects − produce a narrow energy gap. The most common defects in nanotubes are five–seven (Stone–Wales) defects. ,− Previous studies including molecular dynamics (MD) calculations − reported that such defects are stable even at high temperatures. On the other hand, modulating the periodic structure of pristine CNTs by other materials such as nitrogen and boron to form heteronanotubes, can modify their electronic properties, − turning, for instance, a metallic CNT into a semiconductor. ,− …”