Structural electronic and thermodynamic properties of CdX(X: S, Se, and Te) cadmium chalcogenides compound

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.