Computational investigation of structural, electronic, thermodynamical and transport properties of YCdPb half-Heusler alloy

The structural, electronic, thermodynamic, and electronic transport properties of the half-Heusler compound YCdPb were systematically investigated using first-principles density functional theory calculations. The optimized crystal structure, together with the calculated formation energy, cohesive energy, phonon dispersion, and quasi-harmonic thermodynamic properties, confirms the intrinsic structural, dynamical, and thermodynamic stability of YCdPb within the scope of the present investigation. The electronic structure was analyzed using both the PBE-GGA and TB-mBJ exchange-correlation functionals, revealing the metallic nature of the compound with noticeable variations in the electronic band dispersion and density of states near the Fermi level. Electronic transport properties were evaluated using the BoltzTraP2 code within the constant relaxation time approximation. The calculations predict a maximum electrical conductivity of ( σ ) of 9.42 × 10 6 Ω − 1 m − 1 at a chemical potential corresponding to a Fermi energy of 0.869 Ry and a maximum Seebeck coefficient of 3.8 × 10 − 4 VK −1 at 0.3306 Ry. According to these findings, YCdPb is a viable option for conductive functional materials, high-temperature electrical connections, and electronic transport applications related to thermoelectric devices. A thorough assessment of its thermoelectric figure of merit requires further research that accounts for lattice thermal conductivity, since the current work is restricted to electronic transport parameters under the constant-relaxation-time assumption.