Investigation of optical properties of Zn1-xVxO (x = 0.0, 0.125, 0.25, 0.5) by first principles calculations

Abstract

In this paper, some optical properties of Zn 1-x V x O (0 ≤ x ≤ 0.5) such as real and imaginary part of dielectric function, energy loss function, plasmon energies and refractive index are investigated by first principles calculations. The calculations were performed in density functional theory (DFT) framework using full potential linear augmented plane wave (FP-LAPW) and generalized gradient approximation (GGA). Analysis of dielectric function shows that by substituting V instead of Zn in Zn 1-x V x O , static dielectric function, absorption and anisotropy at low energies are increased. The investigations show that V doping in ZnO affects plasmon energies. The plasmon energies have been compared with free electron model. The calculated plasmon energy for pure ZnO is nearly close to other works. The refractive index at low energies is increased significantly, so that V -doped ZnO can be used as a high refractive material.