Optical properties of pure and TM-doped single-walled ZnO nanotubes (8,0) (TM = V and Co) by first principles calculations

Abstract

In this paper, some optical properties of pure and transition metal-doped (TM = Co and V) single-walled ZnO nanotubes (8,0) (SWZnONT(8,0)) such as, real and imaginary parts of the dielectric function, optical conductivity, refractive index and optical reflectivity, were investigated. The calculations have been performed within framework of the density functional theory (DFT) using the full potential linearized augmented plane wave (FP-LAPW) and the generalized gradient approximation (GGA). The results show that, optical properties of SWZnONT(8,0) are anisotropic, especially at low energies and this anisotropy at low energies increases with doping of V in SWZnONT(8,0) while the Co-doped SWZnONT(8,0) behaves like pure SWZnONT(8,0). Doping of ZnO nanotubes has a significant impact on the value of the dielectric constant, so that due to the presence of V atom, the dielectric constant is increased up to three times. Study of the imaginary part of the dielectric function and optical conductivity showed that the important energy range for absorption processes and optical transitions is low energy range to 15 eV. The optical transitions have been studied based on band structure and density of states. The results of the optical reflectivity showed that these nanotubes are transparent in a wide energy ranges which provide them for using in transparent coatings. In addition, due to the reported magnetic properties for V- and Co-doped ZnO nanotubes, these nanotubes are suitable for using in spintronics and magneto-optic devices.