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A. I. KASHUBA1,* , I. V. SEMKIV1, H. A. ILCHUK1, R. Y. PETRUS1, V. M. KORDAN2, S. V. SHYSHKOVSKYI1
- Lviv Polytechnic National University, Bandera Str. 12, 79646 Lviv, Ukraine
- Ivan Franko National University of Lviv, Kyrylo & Mephodiy Str. 6, 79005 Lviv, Ukraine
Electronic and phonon band structure, thermodynamic and optical properties are studied for the CdSe and CdS crystals. We calculated 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 Debye temperature estimated with the generalized gradient approximation (GGA). A Perdew–Burke–Ernzerhof functional (PBEsol) was utilized. To study the optical properties was use a complex dielectric function ε(ħω). All of the calculated parameters correlate well with the known experimental data..
Density functional theory, Band structure, Optical functions, Thermodynamic properties.
Submitted at: Aug. 16, 2021
Accepted at: Oct. 5, 2022
A. I. KASHUBA, I. V. SEMKIV, H. A. ILCHUK, R. Y. PETRUS, V. M. KORDAN, S. V. SHYSHKOVSKYI, First-principle calculations of electron, phonon, optic and thermodynamic properties of CdSe and CdS crystals, Journal of Optoelectronics and Advanced Materials Vol. 24, Iss. 9-10, pp. 477-486 (2022)
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