@Article{CL.2024.217.529,
AUTHOR = {A. Ouahab, L. Boudaoud, N. Boudaoud, H. Bradai, N. Hachemi, S. Menezla, N. Bounefla},
TITLE = {Structural electronic and thermodynamic properties of CdX(X: S, Se, and Te) cadmium chalcogenides compound},
JOURNAL = {Chalcogenide Letters},
VOLUME = {21},
YEAR = {2024},
NUMBER = {7},
PAGES = {529--541},
URL = {http://www.techscience.com/CL/v21n7/64950},
ISSN = {1584-8663},
ABSTRACT = {The structural and electronic properties of (CdS, CdSe, and CdTe) compounds in rock-salt, 
zinc-blend, and wurtzite crystal structures were calculated using ab initio calculation. In 
addition to these properties, the thermodynamic properties were added advantage to clarify 
their comportment as temperature variation. Under the context of density functional theory 
DFT, the calculations were carried out using the full potential linearized augmented plane 
wave FP-LAPW approach. The generalized gradient approximations GGA-PBE 
established by Perdew-Burke-Ernzerhof and the local density approximation LDA and 
modified Bucke Jhonson have both been employed for the exchange-correlation energy 
and related potential MBJ. The results show that the zinc-blend phases were the stable 
crystal structure for all compounds. The lowest direct band gap is found in the B3 phase 
for CdX, close to the experimental value. The values of band energies of CdS, CdSe, and 
CdTe were estimated to be 2,463 eV, 1,76 eV, and 1,532 eV, respectively. In general, this 
work fits well with other experimental and theoretical results. The quasiharmonic Debye 
theory is used to determine the impact of temperature and pressure on thermodynamic 
properties. This includes the calculation of pressure and temperature dependence, as well 
as the analysis of how heat capacity, thermal expansion, and the Debye temperature are 
affected by these variables. },
DOI = {10.15251/CL.2024.217.529}
}