Pudding-mold type band in a potential thermoelectric material CuAlO${}_2$ : comparison with Na${}_x$CoO${}_2$

Abstract

A potential thermoelectric material CuAlO${}_2$ is theoretically studied. We first construct a model Hamiltonian of CuAlO${}_2$ based on the first principles band calculation, and calculate the Seebeck coefficient. Then, we compare the model with that of a well-known thermoelectric material Na${}_x$CoO${}_2$, and discuss the similarities and the differences. It is found that the two materials are similar from an electronic structure viewpoint in that they have a peculiar pudding-mold type band shape, which is advantageous as thermoelectric materials. There are however some differences, and we analyze the origin of the difference from a microscopic viewpoint. The band shape of CuAlO${}_2$ is found to be even more ideal than that of Na${}_x$CoO${}_2$, and we predict that once a significant amount of holes is doped in CuAlO${}_2$, thermoelectric properties (especially the power factor) even better than that of Na${}_x$CoO${}_2$ can be expected.

arXiv comment7 pages, 7 figures

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• Theoretical expectation of large Seebeck effect in PtAs${}_2$ and PtP${}_2$
• First-principles study of LaOPbBiS${}_3$ and its analogous compounds as thermoelectric materials
• Thermopower of the electron-doped manganese pnictide LaMnAsO
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• Electronic Structure of a Delafossite Oxide CuAlO${}_2$ in Comparison with CuCrO${}_2$