First-principles calculations are carried out to perform the structural properties using two dimensional search of equation of state (EOS), elastic constants and thermodynamic properties for zinc-blende (ZB) and wurtzite (WZ) phases of CdSe_xTe_1−x alloys for all compositions x (x = 0, 0.25, 0.5, 0.75, 1). We have used the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT), which has been implanted in the WIEN2k code, along with the improved generalized gradient approximation (PBE-GGA) to treat exchange-correlation functional. The mechanical and thermodynamic properties of CdSe_xTe_1−x alloys are studied using the optimized lattice parameters from two dimensional search of EOS at zero pressure. The ZB and WZ phases of the ternary CdSe_xTe_1−x alloys are found to be mechanically stable within PBE-GGA exchange-correlation over all the range of the Te concentrations (x = 0, 0.25, 0.5, 0.75, 1). We have found that the CdSe is mechanically the strongest material in the ternary CdSe_xTe_1−x alloys. We concluded that the calculated values of Cauchy pressure and Poisson's ratio predict that the ionic bonds for both ZB and WZ phases of CdSe_xTe_1−x ternary alloys are more dominant for all compositions of x(x = 0, 0.25, 0.5, 0.75, 1) within PBE-GGA exchange-correlation. Our results exhibit a non-linear relationship between elastic constants and Se concentrations. Moreover, the elastic properties of cubic (ZB) and hexagonal (WZ) phases of CdSe_xTe_1−x alloys, including elastic constants, bulk and shear moduli are calculated and compared with available theoretical and experimental results, good agreement was found.

Title

Journal of Alloys and Compounds

Publisher

ELSEVIER SCIENCE

Publisher Country

Switzerland

Indexing

Thomson Reuters

Impact Factor

3.133

Publication Type

Both (Printed and Online)

Volume

667

Year

2016

Pages

151–157