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We report calculations of the electronic structure, vibrational properties and transport for the p-type semiconductors, SrAg$Ch$F ($Ch$=S, Se and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes below 50 $cm^{-1}$, indicative of a material with low thermal conductivity. The bands at and near the valence band maxima are highly two dimensional, which leads to high thermopowers even at high carrier concentrations, which is a combination that suggests good thermoelectric performance. These materials may be regarded as bulk realizations of superlattice thermoelectrics.
In this study, we perform a comparative theoretical study on the thermoelectric performance of materials with Cu$Ch_4$ ($Ch=$ S, Se) tetrahedra, including famous thermoelectric materials BiCuSeO and tetrahedrite Cu$_{12}$Sb$_4$S$_{13}$, by means of f
BiCh2-based superconductors (Ch: S, Se) are a new series of layered superconductor. However, mechanisms for the emergence of superconductivity in BiCh2-based superconductors have not been clarified. In this study, we have investigated crystal structu
Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant mechanism of bulk photovoltaic (PV) effect for ferroelectric photovolta
NbBiCh$_3$ (Ch = S, Se) misfit-layered superconducting single crystals were successfully grown using a CsCl/KCl flux for the first time. The obtained crystals had a well-developed habit parallel to the c-plane with a typical width of 1-2 mm and thick
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original bina