Electronic structure of octagonal boron nitride nanotubes

Abstract

The effect of an octagonal lattice configuration on a boron nitride nanotube is explored using first principle calculations. Calculations show that the formational energy of an octagonal boron nitride nanotube (o‐BNNT) is an exothermic reaction. Boron and nitrogen atoms within an o‐BNNT have an average of 2.88 electrons and 9.09 electrons, respectively, indicating ionic‐like bonding. In addition, the electronic structure of the octagonal boron nitride nanotube shows semiconductive properties, while h‐BNNT is reported to be an insulator. Additional o‐BNNTs with varying diameters are calculated where the results suggest that the diameter has an effect on the binding energy and bandgap of the o‐BNNT. The defect sites of the o‐BNNT are reactive against hydrogen where a boron defect is particularly reactive. Thus, this work suggests that physical and chemical properties of a boron nitride nanotube can be tailored and tuned by controlling the lattice configuration of the nanotube.

Joining between Boron Nitride Nanocones and Nanotubes

“…They have significant attention in recent years due to their different physical properties. For example, they have high thermal conductivity, mechanical strength with an elastic modulus of 1.2 TPa, and wide band gap of about 5.5 eV with exceptional radiation shielding compared to carbon NTs [3,4]. In addition, they are stable in air and in an inert atmosphere.…”

“…Based on these fantastic properties, BNNTs have different applications such as in biomedical applications specially in drug delivery and bone scaffolding, electronic and microelectronic mechanical devices, and energy storage [3,5,6]. Also, they can be used as alternative to CNTs to help enhance strength of materials [4].…”