Structure, stability and properties of alternating boron-nitride nanotubes (BNNTs): A density functional theory calculations

Abstract

Defects and reorganization of atoms usually play an important role in the alteration of properties of materials. In the present investigation, the density functional theory (DFT) based calculations were carried out to unveil the energetics of formation of alternating BNNTs. The energetics of step-wise rotation of axial B–N bond in various BNNTs have also been studied. The role of inclusion of dispersion interaction in the calculations have been assessed by using method suggested by Grimme’s and co-workers. Natural bonding orbital (NBO) and frontier molecular orbital (FMO) analysis were carried out to understand the stability of new nanotubes. Kohn-Sham (KS) band structure and electron localization function (ELF) were scrutinized to unravel the conducting behaviour of various alternating BNNTs. The electronic band structures were further validated using HSE06 functional.