Abstract
The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory was applied to study the effect of composition on the structural and electronic properties Pbl-xCaxSe temary alloys. The effect of composition on lattice parameter, bulk modulus, band gap was investigate. Deviations of the lattice constant from Vegard's law and the bulk modulus from linear concentration dependence were observed. In addition, the microscopic origins of compositional disorder were explained by using the approach of Zunger and co-workers. The disorder parameter (gap bowing) was found to be strong and was mainly caused by the chemical charge transfer effect. The volume deformation contributions for all alloys were also found to be significant, while the structural relaxation contributions to the gap bowing parameter were relatively smaller. On the other hand, the thermodynamic stability and optical properties are attempted in the calculations. The calculated refractive indices and optical dielectric constants for the parent compounds show better agreement with the known data when the Moss relation is used. Compositional dependence of the optical and electronic properties studied is also investigated. Keywords. Materials for opto-electronics, optical properties, FP-LAPW, bowing gap, Banb structure, critical temperature
Highlights
Lead chalcogenide compounds semiconductors are expected to be the tunable laser diodes which laser at mid-infrared region between 3 and 4 μm
The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory was applied to study the effect of composition on the structural and electronic properties Pbl-xCaxSe temary alloys
In this study band gap IV-VI compounds are promising for wave-length optoelectronic applications in laser diodes and in light emitting diodes
Summary
Lead chalcogenide compounds semiconductors are expected to be the tunable laser diodes which laser at mid-infrared region between 3 and 4 μm. In this study band gap IV-VI compounds are promising for wave-length optoelectronic applications in laser diodes and in light emitting diodes. They are considered to be mainly utilized in advanced measurement systems for detecting hydrocarbon pollutants in the air [1] and in a new fiber communication system over super-long distances; which has not yet been developed [2]. The optoelectronic properties of the semiconductors alloys are essential in the design and fabrication of devices, the refractive indices and the optical dielectric constants of the materials have been to be known as a function of composition.
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