Stability of and conduction in single-walled Si2BN nanotubes

Journal article (2022)

Authors

Deobrat Singh Uppsala University
Vivekanand Shukla Chalmers University of Technology
N. Khossossi Uppsala University
Per Hyldgaard Chalmers University of Technology
Rajeev Ahuja Indian Institute of Technology Ropar, Uppsala University
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Published Date

2022

Language

English

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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 Si2BN NTs is confirmed by first-principles molecular dynamics calculations, by exothermal formation, an absence of imaginary modes in the phonon spectra. Also, we find the nature of conduction varies from semiconducting over semimetallic to metallic, reflecting differences in armchair/zigzag-type structures, curvature effects, and the effect of quantum confinement. We present a detailed characterization of how these properties lead to differences in both the bonding nature and electronic structures.