Stability of and conduction in single-walled Si$_2$BN nanotubes
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 SiBN 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
Keywords
Cite
@article{arxiv.2203.07838,
title = {Stability of and conduction in single-walled Si$_2$BN nanotubes},
author = {Deobrat Singh and Vivekanand Shukla and Nabil Khossossi and Per Hyldgaard and Rajeev Ahuja},
journal= {arXiv preprint arXiv:2203.07838},
year = {2022}
}
Comments
14 pages, 8 figures