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

Abstract

The reported research investigated the structural, electronic, optical, and thermal properties of optoelectronic Half Heusler Alloys RuCrX (X = Si, Sn, Ge). The characterizations of this Half Heusler Alloys RuCrX (X = Si, Sn, Ge) have been calculated with the Density Functional Theory (DFT) using first-principles calculations with the help of WIEN2K code. Generalized Gradient Approximation (GGA) has been employed as an exchange-correlation function in WIEN2K-Package, which remained helpful for structural optimization. For the observational quality and required properties, FPLAPW- Full Potential Linearized Augmented Plane Wave has been adopted in this study. The calculated lattice constants and band gaps are basic information to select candidate materials favorable for specific optoelectronic applications. The complex dielectric function and elastic properties have been discussed, indicating that the imaginary part of the dielectric functions shows that compounds are optically metallic and become transparent along ductile nature. The assignment of the structures in the optical spectra and band structure transitions are investigated in detail. This study predicts that Heusler Alloys RuCrX (X = Si, Sn, Ge) are suitable for optoelectronic devices.