Electronic and Optical Properties of TiS2 Determined from Generalized Gradient Approximation Study

Abstract

The electronic and optical properties of TiS2 are studied by using an ab-initio calculation within the frame of density functional theory. A linearized and augmented plane wave basis set with the generalized gradient approximation as proposed by Perdew et al. is used for the energy exchange-correlation determination. The results show a metallic character of TiS2, and the plots of total and partial densities of states of TiS2 show the metallic character of the bonds and a strong hybridization between the states d of Ti and p of S below the Fermi energy. The optical properties of the material such as real and imaginary parts of dielectric constant (ϵ(ω) = ϵ1(ω) + iϵ2(ω)), refractive index n(ω), optical reflectivity R(ω), for E//x and E//z are performed for the energy range of 0–14 eV.