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 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.