Development of high performance thermoelectric materials using information about fine electronic structure and phonon dispersions

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In this study, we constructed a guiding principle for the high-performance thermoelectric materials using detailed information about electronic structure and phonon dispersions, and developed new thermoelectric materials.As a result of first principles calculations, we found that some of the selected alloys possess a electronic structure suitable for practical thermoelectric materials. Their possession of large of Seebeck coefficient and metallic electrical conduction was confirmed experimentally.We also found, by using cluster calculation, that some of the heavy elements do not cause any variation in electrical properties but supposed to cause significant reduction in lattice thermal conductivity when they are partially substituted for the constituent elements. This tendency was confirmed experimentally, and the cheap, environmentally friendly thermoelectric materials usable at around 500 K were consequently developed.