Effect of antisite defects on band structure and thermoelectric performance of ZrNiSn half-Heusler alloys

Band structures for ZrNiSn with Zr/Sn antisite defects are calculated with ab initio methods. Antisite defects shrink the band gap and enhance the density of states slope near the Fermi level, which are favorable to electrical transport properties for intrinsic semiconductors. The degree of Zr/Sn antisite defects are controlled by annealing time experimentally, and measurements show low electrical resistivity and high Seebeck coefficient for unannealed ZrNiSn, which benefits from the modified electronic structure caused by antisite defects. The maximum ZT is 0.64 at 800 K for unannealed ZrNiSn, which is the highest value for ZrNiSn systems without exterior doping.