Abstract
In order to probe the band gap engineering to tune optical properties in YAuPb1-xSix (x = 0, 0.25, 0.50, 0.75 and 1) alloys, we used all electron full-potential linearized augmented plane wave (FP-LAPW+lo) method within the frame work of the density functional theory. The optimized structural parameters were in good agreement with other theoretical and experimental results. The calculated results of elastic constant satisfy the condition for mechanical stability at each composition for cubic symmetry. In addition, the study of elastic parameters are summarized for the calculation bulk modulus, Young’s modulus, shear modulus, Kleinman parameters, Poisson’s ratio and Lame’s co-efficient. To predict the brittle (ductile) nature of this composition, the Cauchy pressure, Poisson’s ratio and B/G ratio were also calculated. Using modified Becke and Johnson GGA, the band gap values of each composition were computed precisely. Further, it was observed that for 0.25 < x < 0.75, band gap structure revealed a direct band gap configuration. In order to analyze the electronic structure of each composition, the total and partial densities of states have been investigated in detail. Furthermore, the investigation of optical parameters in terms of dielectric functions revealed the potential of these alloys for optoelectronic devices.