First-principle calculations of band energy structure of CdSe0.5S0.5 solid state solution thin films

Abstract

The electronic band structure of the solid-state CdSe0.5S0.5 thin film solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdS, which crystallizes in the wurtzite phase. Transformations of the electronic energy spectra for the solid-state CdSe0.5S0.5 solution, which occur in the process of transition from bulk crystals to thin films, are analyzed. The refractive index and high-frequency dielectric constant are calculated. All of the calculated parameters correlate well with the known experimental data.