Optoelectronic Properties of RuCrX (X = Si, Sn, Ge) Half Heusler Alloys: A DFT Study

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