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Ideal band shape in the potential thermoelectric material CuAlO2: Comparison to NaxCoO2 Mori, Kouta 20734354 Sakakibara, Hirofumi Usui, Hidetomo Kuroki, Kazuhiko ©2013 American Physical Society A potential thermoelectric material CuAlO2 is theoretically studied. We first construct a model Hamiltonian of CuAlO2 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 NaxCoO2, 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 for thermoelectric materials. There are, however, some differences, and we analyze the origin of the difference from a microscopic viewpoint. The band shape (a very flat band top but with an overall wide bandwidth) of CuAlO2 is found to be even more ideal than that of NaxCoO2, and we predict that once a significant amount of holes is doped in CuAlO2, thermoelectric properties (especially the power factor) even better than those of NaxCoO2 can be expected. American Physical Society 2013-08-26 eng journal article VoR https://repository.lib.tottori-u.ac.jp/records/7328 10.1103/PhysRevB.88.075141 K. Mori, H. Sakakibara, H. Usui and K. Kuroki. Ideal band shape in the potential thermoelectric material CuAlO2: Comparison to NaxCoO2. Physical review. Third series. B, Condensed matter and materials physics. 2013, 88, 075141 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.075141 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.075141 AA11187113 24699950 Physical review. Third series. B, Condensed matter and materials physics Physical review. Third series. B, Condensed matter and materials physics 88 075141 https://repository.lib.tottori-u.ac.jp/record/7328/files/prb88_075141.pdf application/pdf 1.7 MB 2023-03-17