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Journal of Computational Electronics

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04-10-2023

Investigating electronic, optical, and structural properties of beryllium oxide zigzag nanotubes using DFT

Authors: Mostafa Khosravi, Abbas Zarifi, Hojat Allah Badehian

Published in: Journal of Computational Electronics | Issue 6/2023

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Abstract

In this study, we employ density functional theory and the Siesta code to investigate the electronic and optical properties of beryllium oxide (BeO) zigzag nanotubes (n,0) with n = 6, 8, 10, 12, 14, 16. Our research aims to elucidate the characteristics of BeO nanotubes and their potential applications. Notably, we found that the bandgap energy of BeO nanotubes increases with diameter, indicating superior conductivity in smaller-diameter nanotubes. Our findings align closely with experimental data, particularly when using the GGA-WC functional. Additionally, we calculated nanotube buckling decrease with diameter, revealing its negligible impact on these structures. The static refractive index of BeO nanotubes remains consistent at approximately 1.1, with an optical absorption peak around 9 eV. Our research offers valuable insights into the electronic and optical properties of BeO nanotubes, which have implications for various applications.

previous article New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

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Title: Investigating electronic, optical, and structural properties of beryllium oxide zigzag nanotubes using DFT
Authors: Mostafa Khosravi
Abbas Zarifi
Hojat Allah Badehian
Publication date: 04-10-2023
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 6/2023
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-023-02097-7

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Investigating electronic, optical, and structural properties of beryllium oxide zigzag nanotubes using DFT

Abstract

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Abstract

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Springer Professional "Technik"

Springer Professional "Wirtschaft"

Bandstructure and quantum transport properties of AGNR unit cells with V-shaped edge patterning

Human body cholesterol detection based on a photonic crystal fiber sensor within a hollow octagonal core configuration

Comparative study for effect of Ti, Nb and W incorporation on the electronic and optical properties of pristine hafnia (m-HfO2): DFT theoretical prospective

KTN-based Lamb wave-stimulated tunable photonic band gaps

New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

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