Abstract
In this paper, we investigated the thermoelectric (TE) properties of doped Ti-doped Zirconium Oxide (ZrO2) via first principal calulations together with the Boltzmann transport theory. We computed various TE properties of Zr1−xTixO2 for x = 0.03 and 0.06 within the temperature range of 10 K to 1200 K. This material shows the p- type behaviour in prestine and doped configurations. We achieved Figure of Merit (ZT) arround 0.82 for 3% doping of Ti at 290 K, and this is higher than that of various ZrO2 composites and several oxides like SnO2 and TiO2. Even though Zirconia has low thermal conductivity as compared to other oxides, it is not considered a good TE candidate. Despite this fact we achieved surprisingly good ZT maxima of 0.819 for 3% Ti-doping at 290 K which is 34.22% more than that of the pure material at the same temperature which makes it a good choice for room temperature applications. Hence, we believe that Ti-doped ZrO2, along with its low thermal conductivity, has a great potential to be an efficient TE material.
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