Theoretical expectation of large Seebeck effect in PtAs${}_2$ and PtP${}_2$

Abstract

Motivated by a recent observation of good thermoelectric properties in %a %pyrite material PtSb${}_2$, we theoretically study related pyrites %materials in an attempt to %find a %better thermoelectric material. %Our aim is to seek for a material which overcomes the suppression of the Seebeck coefficient at high temperatures.% in PtSb${}_2$. We find that PtAs${}_2$ and PtP${}_2$ are good candidates, where a larger band gap than in PtSb${}_2$ combined with the overall flatness of the band top gives rise to a monotonically increasing Seebeck coefficient up to high temperatures. This expectation has been confirmed quite recently for hole doped PtAs${}_2$, where a very large power factor of $\sim$ 65$\mu$W/cmK${}^2$ at T=440 K is observed.

4 pages, 4 figures

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