Theory of graphitic boron nitride nanotubes

TLDR

The study proposes that boron nitride nanotubes are stable and investigates their electronic structure. The electronic structure was modeled using a simple Slater‑Koster tight‑binding scheme. All BN nanotubes are semiconducting with band gaps exceeding 2 eV, varying with helicity and diameter, and their larger ionicity accounts for electronic differences from carbon nanotubes.

Abstract

Based upon the similarities in properties between carbon- and BN-based (BN=boron nitride) materials, we propose that BN-based nanotubes can be stable and study their electronic structure. A simple Slater-Koster tight-binding scheme has been applied. All the BN nanotubes are found to be semiconducting materials. The band gaps are larger than 2 eV for most tubes. Depending on the helicity, the calculated band gap can be direct at \ensuremath{\Gamma} or indirect. In general, the larger the diameter of the nanotube the larger the band gap, with a saturation value corresponding to the calculated local-density-approximation band gap of hexagonal BN. The higher ionicity of BN is important in explaining the electronic differences between these tubes and similar carbon nanotubes.