Exploration of thermoelectricity in ScRhTe and ZrPtPb Half Heusler compounds: A first principle study

Motivated by the results of other well known Half Heusler compounds, the structural, electronic, phonon and thermoelectric properties of two novel Half Heusler compounds ScRhTe and ZrPtPb are thoroughly investigated with the frame work of first principle calculations and semi classical Boltzmann equations with constant relaxation time approximation. These materials show direct band semiconductors nature with band gap 0.43 eV (ScRhTe) and 0.83 eV (ZrPtPb) respectively. The phonon dispersion curves indicate that these compounds are thermodynamically stable. The Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor as function of chemical potential are evaluated in this report. These materials have high power factor for n-type doping. The lattice thermal conductivity of these materials decreases with increase in temperature. The calculated results divulge that these materials are potential candidates for thermoelectric applications. - Highlights: • n-type composition has high power factor. • The power factor of ZrPtPb is high as compared to ScRhTe. • ZrPtPb has low lattice thermal conductivity. • ZrPtPb and ScRhTe are semiconductors.