Calculation of the vibrational spectra of CdSe and CdS crystals with zinc blende structure

Binary semiconductor materials belonging to the A(II)B(VI) group (where A = Cd, Zn, Hg; B = S, Se, Te) attract considerable attention due to interesting physical properties. The structural, electronic and optical properties of these crystals make them promising materials for a number of applications in nonlinear optics devices, detectors, photodiodes, solar cells, etc. In this work, the theoretical first-principle calculations of the electron, phonon, optical and thermodynamic properties of a CdSe and CdS crystals with a zinc blende structure are performed. The electron and phonon dispersion at high symmetry directions, density of electron and phonon state, temperature dependence feature of Raman spectra, heat capacity, free energy, entropy, enthalpy and Debay temperature are estimated with the generalized gradient approximation (GGA). A Perdew-Burke-Ernzerhof functional (PBEsol) was utilized. To study the optical properties a complex dielectric function epsilon((h) over bar omega). All of the calculated parameters correlate well with the known experimental data. Copyright (C) 2022 Elsevier Ltd. All rights reserved.