Ab Initio Study of Structural, Elastic, Dynamical and Optoelectronic Properties of Half-Heusler BaCaZ (Z = Si, Ge, Sn) Alloys

Abstract

Half-Heusler BaCaZ (Z = Si, Ge, Sn) alloys are investigated to determine their structural, elastic, dynamical, electronic, and optical characteristics. It is achieved using Wien2k of full-potential linearized augmented plane wave based on density functional theory. The exchange and correlation potential are treated by the generalized gradient approximation and Trans-Blaha-modified Becke-Johnson. The structural property calculations present three materials that are stable in the cubic type I structure. The mentioned alloys are good chemical stability, as evidenced by the fact that all of computed formation energies are negative. The calculation of elastic constants demonstrates BaCaSi to be ductile in nature, BaCaGe and BaCaSn are brittle. According to electronic properties, the three materials exhibit semiconducting behavior with a direct-bandgap X-X. BaCaSi, BaCaGe, and BaCaSn alloys have high absorption and reflectivity in ultraviolet and visible spectra that make them attractive candidates for optical electronic applications.