Stability of and conduction in single-walled Si$_2$BN nanotubes

TL;DR

This study investigates the structural stability and electronic conduction properties of single-walled Si2BN nanotubes using density functional theory, revealing their potential semiconducting or metallic behavior based on structure and curvature.

Contribution

It provides the first detailed theoretical analysis of Si2BN nanotubes' stability and electronic properties, expanding understanding of their potential applications.

Findings

Si2BN nanotubes are structurally stable confirmed by molecular dynamics.

Electronic conduction varies from semiconducting to metallic depending on structure.

Bonding and electronic properties are influenced by nanotube geometry and curvature.

Abstract

We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and conduction. The structure is similar to carbon NTs and hexagonal boron-nitride (hBN) NTs and we consider both armchair and zigzag Si2BN configurations with varying diameters. The stability of these Si$_2$BN NTs is confirmed by first-principles molecular dynamics calculations, by an exothermal formation, an absence of imaginary modes in the phonon spectra. Also, we find the nature of conduction varies semiconducting, from semi-metallic to metallic, reflecting differences in armchair/zigzag-type structures, curvature effects, and the effect of quantum confinement. We present the detailed characterization of how these properties lead to differences in both the bonding nature and electronic structures