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- W4313215145 abstract "Based on first-principles calculations combined with compressive sensing (CS) techniques, self-consistent phonon (SCP) theory, and the Boltzmann transport equation (BTE), we have systematically investigated the transport, thermoelectric properties of strong anharmonic compounds CsK2M (M=As, Bi). For comprehensive study of the quartic anharmonic effect, we includes four-phonon scattering in lattice dynamic equation and temperature-driven phonon frequency renormalization. The results show that for strongly anharmonic materials, the four-phonon scattering and the temperature-dependent phonon frequency shift also play a crucial role in the final lattice thermal conductivity κL. Benefiting from the strong four-phonon scattering, the lattice thermal conductivity of CsK2As and CsK2Bi at room temperature is only 0.20 and 0.34 (W/mK). Finally, due to the high dispersion and flat band coexistence near the valence band maximum (VBM) of the electronic energy band, we capture an excellent power factor (PF) of 1.64 (1.15) mW/mK at 700 K for the p-type doped CsK2As (CsK2Bi). We predict a thermoelectric figure of merit of 3.11 (2.78) for CsK2As (CsK2Bi) at 700 K, implying that they could be potential candidates for thermoelectric applications with phonon-glass electronic-crystal (PGEC) properties." @default.
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- W4313215145 date "2023-03-01" @default.
- W4313215145 modified "2023-10-15" @default.
- W4313215145 title "Transport and thermoelectric properties of strongly anharmonic Full-Heusler compounds CsK2M (M=As, Bi)" @default.
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- W4313215145 doi "https://doi.org/10.1016/j.mtcomm.2022.105134" @default.
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