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The thermal and thermoelectric properties of Rb2PdX6 (X=Cl, Br): A first‐principles study

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In this work, the thermal transport and thermoelectric properties of Rb2PdX6(X=Cl, Br) are theoretically investigated. We find that the commonly used phonon Boltzmann transport equation (PBTE) is unable to provide accurate thermal conductivity prediction because the mean free path of a large number of phonons is less than the Ioffe-Regel limit. To obtain accurate values of room-temperature thermal conductivity, two-channel phonon transport calculation was adopted, and the calculated values for Rb2PdCl6 and Rb2PdBr6 are 0.42 W·m−1·K−1 and 0.22 W·m−1·K−1, respectively. Rb2PdX6(X=Cl, Br) have large Seebeck coefficient for p-type doping due to triple degeneracy in the valence band edge and the thermoelectric property of p-type doping is better than that of n-type counterpart. The ab initio scattering and transport program (AMSET) is used to calculate the electron relaxation time. At 700K, the maximum ZT of p-type Rb2PdCl6 and Rb2PdBr6 are 0.51 and 1.31, respectively. This work demonstrates that Rb2PdBr6 is a high-performance p-type thermoelectric perovskite material.

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