A computational ab-initio study of CdS and CdTe semiconductors and their ternary alloys CdS 1-xTex

Abstract

In this work, we presented the study of the structural and electronic properties of the CdTe and CdS semiconductors and their ternary alloys Cd S1-xTe x. The calculations are performed by the so-called FP-LAPW (the Augmented Linearized Plane Wave) method, based on the formalism of density functional theory (DFT), and the Generalized Gradient approximation (GGA), using Wien2k code. The structural study allowed us to determine the optimized lattice parameter (a0), the bulk modulus B and its derivative B’. The electronic study of the energitic behavior and the band gap values of CdS and CdTe binaries as well as their ternary alloys Cd S 1-x Te x . We found that our results are in good agreement with the availible theoritical and experimental data.