The addition of conductive polymers such as polyaniline (PANI) to oxide thermoelectric (TE) materials is a promising area of research as it has the potential to decrease and widen the operating temperature of the device. A TE device converts heat directly into electricity, allowing for the recovery of waste heat in industrial and domestic settings. These devices rely on n-type and p-type semi-conductive materials. The performance of TE materials is expressed using the figure of merit, ZT=S2 σT/κ, which is an intricate balance between the Seebeck coefficient, S, the electrical conductivity, σ, and the thermal conductivity, κ. PANI is a flexible conductive polymer with TE properties up to 420 K. Doped SrTiO3 is a promising high temperature oxide TE material. It has been shown that the material operating temperature can be reduced by the addition of graphene. Such behaviour is less understood upon the addition of polymers. Using Density Functional Theory (PBEsol + U), we study the addition of polyaniline to SrTiO3 (PANI:STO), which enables us to provide a relationship between the structure of the interface PANI:STO and the TE properties. We show that the TE performance is affected strongly by the oxidation state of the polymer as this tunes the strength of the interaction with the surface of the oxide.

Engineering the polyaniline:SrTiO3 interface: A density functional theory study

ACS Spring Meeting 2021

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