Stability of and conduction in single-walled Si2BN nanotubes
Artikel i vetenskaplig tidskrift, 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

Författare

Deobrat Singh

Uppsala universitet

Vivekanand Shukla

Chalmers, Mikroteknologi och nanovetenskap, Elektronikmaterial

Nabil Khossossi

Uppsala universitet

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap, Elektronikmaterial

Rajeev Ahuja

Uppsala universitet

Indian Institute of Technology

Physical Review Materials

24759953 (eISSN)

Vol. 6 11 116001

Ämneskategorier

Oorganisk kemi

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1103/PhysRevMaterials.6.116001

Mer information

Senast uppdaterat

2024-05-29