DFT based Investigation of Structural, Thermodynamic, Mechanical and Electronic Properties of RuVZ (Z: As, Bi, Sb) Half-Heusler Semiconductors

Half-Heusler (hH) alloys are an intriguing class of materials with significant potential for applications in spintronics, thermoelectrics, optoelectronics, and magnetoelectronics due to their unique adjustable properties. In this work, we have investigated the structural, thermodynamic, mechanical, electronic properties RuVZ (Z: As, Bi, Sb) half-Heusler using density functional theory (DFT) as implemented quantum espresso computational suite. The mechanical were also predicted linear response perturbation theory. We observed that hH non-magnetic semiconductors indirect narrow band gap. gap values lattice constants RuVSb RuVAs cubic crystals consistent published reports. RuVBi has a constant 6.18 0.16 eV. elastic parameter results obtained satisfy Born's stability requirements, suggesting materials. All three found be ductile. obey Dulong-Petit law at heat capacity 74.7, 74.5, 74.3 J mol-1K-1 temperatures 556, 754, 775 K, respectively. Debye temperature 353.75K suggests alloy is hardest, sound velocity (2997.12 m/s) will high thermal conductivity.