Pursuit of stability, electronic and thermoelectric properties of novel PdVGa half heusler compound

Abstract

In this work, we have explored structural, electronic, and thermoelectric properties of novel PdVGa half Heusler compound. PdVGa is chemically, mechanically, dynamically stable and a direct bandgap semiconductor with a bandgap of 1.012 eV. At 300 K, the maximum value of Seebeck coefficient, electrical conductivity and lattice thermal conductivity are 763 μV/K, 28.61 ×104 S/m and 4.60 W/mK respectively. The computed value of ZT is 0.048 at 700 K. This compound has been designed as a thermoelectric material for the first time, and it may be useful in thermoelectric material experimental research.