Optoelectronic properties of RuCrX (X = Si, Sn, Ge) Half Heusler alloys: a DFT study

Abstract

Abstract The aim of this study was to investigate the structural, electronic, optical, and thermal properties of optoelectronic Half Heusler Alloys, RuCrX (X = Si, Sn, Ge). The characterizations of these Half Heusler Alloys, RuCrX (X = Si, Sn, Ge) have been performed using Density Functional Theory (DFT) through first-principles calculations with the aid of WIEN2K code. The Generalized Gradient Approximation (GGA) was utilized as an exchange-correlation function in WIEN2K-Package to optimize the structures.. To obtain the necessary observational quality and desired properties, Full Potential Linearized Augmented Plane Wave (FPLAPW) was applied. The calculation of the lattice constants and band gaps was crucial to determine suitable materials for specific optoelectronic applications. This study also emphasized the complex dielectric function and elastic properties leading to the imaginary part of the dielectric functions showed that compounds were optically metallic and transparent with ductile properties. Also, the optical spectra and band structure transitions were studied in detail. Hence, the study predicted that Half Heusler Alloys, RuCrX (X = Si, Sn, Ge), have the potential for applications in optoelectronic devices.