| 研究開始時の研究の概要 |
In this research, the thermoelectric performance of metastable ST12 germanium is investigated in comparison with that of stable DC8 germanium by first-principles calculation, the composition-dependent thermoelectric performances of Ag-Ba-Si based ternary alloy and GeTe based high-entropy alloy are studied by both first-principle calculation and experimental measurement, and three first-principles packages are benchmarked with the calculations of phonon properties and thermal conductivities of Ge, RbBr, monolayer MoS2, AlN, and bulk MoSe2.
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| 研究実績の概要 |
The study on metastable germanium indicates the better thermoelectric performance than stable phase, the studies on two metastable semiconducting alloy systems investigated the composition dependence and high-entropy effect of thermoelectric properties, and the physical fingerprints in electron band structure and phonon dispersion relations are revealed in all studies.
This research serves to demonstrate the effectiveness of discovering promising semiconducting crystalline polymorphs through metastable phase engineering, and to prove the applicability of expanding high-performance thermoelectric alloys through compositional and high-entropy engineering, thus can motivate the future research on thermoelectric metastable crystals in both theoretical and experimental aspects.
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