Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation


Previous experiments showed that Hf/Sb co-doping in ZrNiSn impressively improved the electrical conductivity (σ). To explore the physical reasons for this improvement, the electronic structures of HfxZr1−xNiSn1−ySby (x = 0, 0.25, 0.5; y = 0, 0.02) have been systematically investigated by using the first-principles method and semiclassical Boltzmann… (More)
DOI: 10.1038/s41598-017-15205-y


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