First-principles investigation of the structural, electronic and optical properties of V-doped single-walled ZnO nanotube (8, 0)

In this paper, the structural, electronic and optical properties of V-doped single-walled ZnO nanotube (8, 0) (SWZnONT (8, 0)) were investigated by the first principles. The calculated formation energy shows that V-doped SWZnONT (8, 0) is more stable than pure SWZnONT (8, 0). Our results show that pure SWZnONT (8, 0) has a direct bandgap about 1.443 eV in Γ point. In the V-doped SWZnONT (8, 0), some bands in both spin down and up cross the Fermi level and the calculated total spin magnetic momentum was obtained about 2.345 μB. So we expect that the V-doped SWZnONT (8, 0) exhibits magnetic and metallic behavior. These results are in agreement with other theoretical works. The optical properties such as dielectric function, energy loss function, optical conductivity, refractive index and reflectivity are calculated. Redshift, metallic behavior and anisotropic property were observed in the V-doped SWZnONT (8, 0). Our results suggest that the V-doped SWZnONT (8, 0) can be used in magneto-optical devices. The results showed that the reflectivity of pure and V-doped SWZnONT (8, 0) in the wide energy range is low, therefore, pure and V-doped SWZnONT (8, 0) can be used in transparent coating.

Single-walled ZnO nanotube; electronic properties; optical properties; structural properties; DFT; FP-LAPW.