Stability of and conduction in single-walled Si2BN nanotubes
Journal article, 2022

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.

Nanotubes

Si2BN

Author

Deobrat Singh

Uppsala University

Vivekanand Shukla

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Nabil Khossossi

Uppsala University

Per Hyldgaard

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Rajeev Ahuja

Uppsala University

Indian Institute of Technology

Physical Review Materials

24759953 (eISSN)

Vol. 6 11 116001

Subject Categories

Inorganic Chemistry

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1103/PhysRevMaterials.6.116001

More information

Latest update

5/29/2024