Electron, phonon, optical and thermodynamic properties of CdTe crystal calculated by DFT

Abstract

Electronic and phonon band structure, thermodynamic and optical properties are studied for the CdTe crystal. 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 Debay temperature estimated with the generalized gradient approximation (GGA). A Perdew–Burke–Ernzerhof functional (PBE) 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.

Influence of metal atom substitution on the electronic and optical properties of solid-state Cd0.75X0.25Te (X= Cu, Ag and Au) solutions

“…Also, the minimum value, 43.3 GPa, was obtained for Cd0.7Au0.25Te and not much higher (46.3 GPa) for Cd0.7Cu0.25Te. If compared these data with the data obtained from a calculation using the same method for CdTe (45.13 GPa [35]), we can see that the solid-state Cd0.75Cu0.25Te solution shows a much close value.…”

“…In preview work [35], was reported about electron, phonon, optical and thermodynamic properties of the CdTe crystal. In the present work, the electronic energy spectra of the solid-state Cd0.75X0.25Te (X= Cu, Ag and Au) solutions have been calculated for the first time.…”

“…At the initial stage of our calculations, we optimized a starting CdTe structure for the case of 3×3×3 supercell (see Ref. [35]). The atomic coordinates and the unit-cell parameters were optimized following a Broyden-Fletcher-Goldfarb-Shanno technique.…”