Insight to structural, mechanical, electronic and optical properties of YSbPd and YSbPt half Heusles: an ab-initio investigation

Abstract

The structural, electronic, elastic, and optical properties of Half Heusler YSbPd and YSbPt were investigated with PBE and RPBE functions using GGA implemented with Density Functional Theory (DFT). Structural stability was verified using the Birch–Murnaghan equation of states for optimization. The obtained lattice parameters match previous literature data. The Elastic stability is computed the Elastic constants by using the Code version: 2024.03.15 (running on Python 3.11.2). Our results show that both compounds are ductile in nature. The Calculated the Band structures of half-Heusler YSbPd and YSbPt show direct band gaps of approximately 0.154 and 0.412 eV, respectively, which indicate a semiconducting nature. The Sb and Pd/Pt states are mainly responsible for the conduction state, as evidenced by the density of states (DOS) plot. Optical properties such as dielectric function, reflectivity, refractive index, conductivity, and loss function were investigated in the energy range of 0–10 eV. The maximum absorption and low loss indicate that YSbPd and YSbPt are potential candidates for optoelectronic device applications.