Investigating electronic, optical, and structural properties of beryllium oxide zigzag nanotube's using DFT

Abstract In this paper, the Electronic and optical properties of beryllium oxide (BeO) zigzag nanotubes (n,0) with n = 6, 8, 10, 12,14, 16 have been studied using GGA and LDA functionals with Siesta code in the framework of density functional theory. According to our findings, these nanotubes exhibit a band gap between 5.0 and 5.7 eV, a buckling of less than 0.063 Å, and a refractive index between 1.05 and 1.1, which is in good agreement with the experimental data of the BeO monolayers. We found that the calculated optical and electronic properties of BeO zigzag nanotubes by GGA-WC, are closer to the monolayer experimental data in comparison to the other functionals.