Ab-Initio Study of Optical and Magnetic Properties of Tungsten Disulfide

Abstract

In this research, the optical properties of tungsten disulfide including dielectric function, the static refractive index, the imaginary part of the dielectric function, optical band gap, energy loss spectrum and its magnetic properties have been studied. Calculations have been done by using Quantum Espresso package which is based on density functional theory and pseudo-potential technique. The static refractive indices of this compound at diffrent x and z directions were calculated 3.66 and 2.55, respectively. The amount of optical band gap, obtained from the imaginary part of dielectric function, was estimated to be 1.45 eV. In addition, bulk plasmon energy, obtained from energy loss spectrum at x and z directions, were obtained to be 17.95 eV and 17.25 eV, respectively.

Keywords

• tungsten disulfide
• density functional theory
• optical properties.