Structural and thermoelectric properties of Zr-doped TiPdSn half-Heusler compound by first-principles calculations

Based on first-principles calculations and semi-classical Boltzmann transport theory, the electronic structures and thermoelectric properties of half-Heusler compound Zr doping on the TiPdSn have been investigated, the Ti1-xZrxPdSn is found to be a narrow-gap direct semiconductor. The predicted maximum ZT values of p-type Ti1-xZrxPdSn is 2.43 at 1100 K, which suggest that p-type Ti1-xZrxPdSn semiconductor has potential applications in the future.