Stability of and conduction in single-walled <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>Si</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:mi>BN</mml:mi></mml:math> nanotubes

نویسندگان

چکیده

We explore the possibility and potential benefit of rolling a ${\mathrm{Si}}_{2}\mathrm{BN}$ sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability impact on nature chemical bonding conduction. The structure is similar to carbon NTs hexagonal boron-nitride (hBN) armchair zigzag configurations with varying diameters. these confirmed by first-principles molecular dynamics calculations, exothermal formation, an absence imaginary modes in phonon spectra. Also, find conduction varies from semiconducting over semimetallic metallic, reflecting differences armchair/zigzag-type structures, curvature effects, effect quantum confinement. present detailed characterization how properties lead electronic structures.

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ژورنال

عنوان ژورنال: Physical Review Materials

سال: 2022

ISSN: ['2476-0455', '2475-9953']

DOI: https://doi.org/10.1103/physrevmaterials.6.116001