The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach

We investigated the effects of applying an external electric field on electronic properties Stone-Wales (SW) defective carbon-boron-nitride nanotubes (CBN) using first principles calculations. The CBN were modeled by introducing Stone–Wales defects in boron-nitride segment (BN-SW), carbon (C-SW), and interface (CBN-SW). Initially, we studied formation energies structural stability for all models. As a result adding SW defects, calculated bandgap values C-SW CBN-SW models showed significant changes compared to pristine nanotube. Meanwhile, BN-SW model slight change because strong covalent bonding between boron nitrogen atoms. Applying transverse induced fast closing response models, indicating rapid semiconductor-to-metal phase transition. demonstrated unique patterns applied longitudinal fields, while had similar responses.