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

Abstract

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