Overdamped Phonon Diffusion and Nontrivial Electronic Structure Leading to a High Thermoelectric Figure of Merit in KCu5Se3
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY(2023)
摘要
Thermoelectric copper selenides are highly attractiveowing tonot only their constituent nontoxic, abundant elements but also theirultralow liquid-like lattice thermal conductivity (& kappa;(lat)). For the first time, the promising thermoelectric properties ofthe new KCu5Se3 are reported herein, showinga high power factor (PF = 9.0 & mu;Wcm(-1) K-2) and an intrinsically ultralow & kappa;(lat) = 0.48 Wm(-1) K-1. The doped K1-x Ba x Cu5Se3 (x = 0.03) realizes a figure-of-meritZT = 1.3 at 950 K. The crystallographic structure of KCu5Se3 allows complex lattice dynamics that obey a rare dual-phonontransport model well describing a high scattering rate and an extremelyshort phonon lifetime that are attributed to interband phonon tunneling,confinement of the transverse acoustic branches, and temperature-dependentanharmonic renormalization, all of which generate an unprecedentlyhigh contribution of the diffusive phonons (70% at 300 K). The overallweak chemical bonding feature of KCu5Se3 givesK(+) cations a quiescence behavior that further blocks theheat flux transfer. In addition, the valence band edge energy dispersionof KCu5Se3 is quasilinear that allows a largeSeebeck coefficient even at high hole concentrations. These in-depthunderstandings of the ultralow lattice thermal conductivity providenew insights into the property-oriented design and synthesis of advancedcomplex chalcogenide materials.
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关键词
high thermoelectric figure,nontrivial electronic structure,kcu<sub>5</sub>se<sub>3</sub>,diffusion
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