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- W2760048345 abstract "Thermoelectric properties of a semiconducting silicide, $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$, were investigated by first-principles calculations. The calculation results revealed that $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ has a relatively low lattice thermal conductivity of around $1.2phantom{rule{0.16em}{0ex}}mathrm{W}{mathrm{m}}^{ensuremath{-}1}{mathrm{K}}^{ensuremath{-}1}$ at 800 K. The Seebeck coefficients and the electrical conductivities of $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ were evaluated by using the Boltzmann transport equation with an energy-dependent relaxation time under the assumption of electron scattering by acoustic phonons. The Seebeck coefficient of $n$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ along the $x$ axis is larger than that along the $z$ axis, while the Seebeck coefficient of $p$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ along the $x$ axis is smaller than that along the $z$ axis. The electrical conductivity of $p$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ is higher than that of $n$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ owing to the smaller effective mass of holes, which results in the higher power factor of $p$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$. Maximum $ZT$ (a dimensionless figure of merit) of single-crystalline $p$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ is higher than that of $n$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$, reaching 0.9 at 800 K. Grain-size effects on the lattice thermal conductivities and power factors were also investigated. Reducing lattice thermal conductivities overcomes the decrease of electrical conductivities and thereby enhances $ZT$, taking maximum of 1.0 for $n$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ and 1.5 for $p$-type $mathrm{C}{mathrm{a}}_{3}mathrm{S}{mathrm{i}}_{4}$ when the grain size is 10 nm." @default.
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- W2760048345 date "2017-09-28" @default.
- W2760048345 modified "2023-10-14" @default.
- W2760048345 title "First-principles study on thermoelectric transport properties of Ca3Si4" @default.
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- W2760048345 doi "https://doi.org/10.1103/physrevmaterials.1.045405" @default.
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