Calculation of Structural, Electronic, Optical, and Thermoelectric Properties of XPdBi (X = La, Sc, Y): Materials for Optoelectronic Devices

The structural, electronic, optical, and thermoelectric properties of half-Heusler LaPdBi, ScPdBi, YPdBi alloys were investigated using the full-potential linearized augmented plane wave based on density functional theory implemented in WIEN2K code. To properly describe electronic structures and, subsequently, optical properties, we chose generalized gradient approximation parameterized by Perdew–Burke–Ernzerhof performed modified Becke–Johnson correction method, which described all parameters with high accuracy for these three selected compounds. transport behavior materials indicates that they are potential candidates applications. presented this study obtained method approximation. These alloys, XPdBi (X = La, Sc, Y), have almost same characteristics as quantities, prediction shows studied compounds ideal optoelectronic applications, renewable energies, solar cells. Our results good agreement those reported literature.