Investigating the high-temperature thermoelectric properties of n-type rutile TiO${}_2$

Abstract

Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit surprisingly high power factors $\sigma S^2$, as in n-type SrTiO${}_3$ for instance. Thus, it is worth examining other transition metal oxides that might surpass the performances of SrTiO${}_3$. This theoretical paper investigates the thermoelectric properties of n-type rutile TiO${}_2$, which is the most stable phase of titanium oxide up to 2000 K. The electronic structure is obtained through ab initio calculations, while the prominent features of strong electron-phonon interaction and defects states are modelled using a small number of parameters. The theoretical results are compared with a wealth of experimental data from the literature, yielding very good agreements over a wide range of carrier concentrations. This validates the hypothesis of band conduction in rutile TiO${}_2$ and allows the prediction of the high-temperature thermoelectric properties.

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