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Transition metal oxides are considered promising thermoelectric materials forharvesting high-temperature waste heat due to their stability, abundance andlow toxicity. Despite their typically strong ionic character, they can exhibitsurprisingly high power factors $\sigma S^2$, as in n-type SrTiO$_3$ forinstance. Thus, it is worth examining other transition metal oxides that mightsurpass the performances of SrTiO$_3$. This theoretical paper investigates thethermoelectric properties of n-type rutile TiO$_2$, which is the most stablephase of titanium oxide up to 2000 K. The electronic structure is obtainedthrough ab initio calculations, while the prominent features of strongelectron-phonon interaction and defects states are modelled using a smallnumber of parameters. The theoretical results are compared with a wealth ofexperimental data from the literature, yielding very good agreements over awide range of carrier concentrations. This validates the hypothesis of bandconduction in rutile TiO$_2$ and allows the prediction of the high-temperaturethermoelectric properties.

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