Open AccessFirst-principle calculations of band energy structure of CdSe0.5S0.5 solid state solution thin films
Author(s) -
А. І. Кашуба,
B. Andriyevsky,
І. V. Semkiv,
Г. А. Ільчук,
R. Yu. Petrus,
Ya.M. Storozhuk
Publication year - 2022
Publication title -
fìzika ì hìmìâ tverdogo tìla
Language(s) - English
Resource type - Journals
eISSN - 2309-8589
pISSN - 1729-4428
DOI - 10.15330/pcss.23.1.52-56
Subject(s) - wurtzite crystal structure , thin film , dielectric , refractive index , materials science , solid solution , electronic band structure , density functional theory , electronic structure , band gap , condensed matter physics , phase (matter) , density of states , computational chemistry , chemistry , optoelectronics , nanotechnology , physics , organic chemistry , zinc , metallurgy
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.