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

A.I. Kashuba; B. Andriyevsky; I.V. Semkiv; H.A. Ilchuk; R.Y. Petrus; Ya.M. Storozhuk

doi:10.15330/pcss.23.1.52-56

Authors

A.I. Kashuba Lviv Polytechnic National University
B. Andriyevsky Koszalin University of Technology
I.V. Semkiv Lviv Polytechnic National University
H.A. Ilchuk Lviv Polytechnic National University
R.Y. Petrus Lviv Polytechnic National University
Ya.M. Storozhuk Lviv Polytechnic National University

DOI:

https://doi.org/10.15330/pcss.23.1.52-56

Keywords:

density functional theory, band structure, thin films, solid-state solution

Abstract

The electronic band structure of the solid-state CdSe_0.5S_0.5 thin film solution in the framework of the density functional theory calculations is 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 CdSe_0.5S_0.5 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.

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