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

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 applic...

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Bibliographic Details
Published in:Journal of computational electronics 2023-12, Vol.22 (6), p.1606-1614
Main Authors: Khosravi, Mostafa, Zarifi, Abbas, Badehian, Hojat Allah
Format: Article
Language:English
Subjects:
Beryllium
Beryllium oxide
Density functional theory
Electrical Engineering
Engineering
Graphene
Heat conductivity
Investigations
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mechanical Engineering
Nanotubes
Optical and Electronic Materials
Optical properties
Refractivity
Theoretical
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Summary: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.
ISSN:1569-8025
1572-8137
DOI:10.1007/s10825-023-02097-7