Abstract
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.
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