Abstract
In order to probe the bandgap 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 framework 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 is 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 bandgap values of each composition were computed precisely. Further, it was observed that for 0.25 < x < 0.75, the bandgap structure revealed a direct bandgap 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.
Highlights
In the past couple of decades, a new emerging field in condense matter physics is the topological insulators which are based on the realization of spin orbit coupling in electronic materials
Half Heusler alloys are the ternary material with general formula XYZ where X and Y are usually occupied by the transition elements while Z site by some heavy metal
This comprehensive literature on end compounds provide enough motivation to investigate the topological phase of half Heusler alloys and present work comprises the theoretical investigation of elastic, electronic and optical properties of Si substituted YAuPb alloys
Summary
D Department of Physics, Faculty of Science, Jazan University Jazan, Saudi Arabia. Address: Department of Physics, Abbottabad University of Science and Technology, Havelian, Abbottabad, KPK, Pakistan. 87\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 (FPLAPW+lo) method within the frame work of the density functional theory. The calculated results of elastic constant satisfy the condition for mechanical stability at each composition for cubic symmetry. In order to analyze the electronic structure of each composition, the total and partial densities of states have been investigated in detail. The investigation of optical parameters in terms of dielectric functions revealed the potential of these alloys for optoelectronic devices
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