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Pressure induced excellent thermoelectric behavior in skutterudites CoSb3 and IrSb3

Abstract

Utilizing the first-principle calculations combined with Boltzman transport equation (BTE) and semiclassical analysis, we have systematically investigated the electronic structure, lattice thermal conductivity κL, Seebeck coefficient S, and the dimensionless figure of merit zT as a function of hydrostatic pressure P in crystalline skutterudites CoSb3 and IrSb3. Interestingly, as the pressure increases, the band gap and κL have an approximate parabolic trend, which results in extraordinarily high S and excellent thermoelectric properties, and zT even exceeds 1.4 (1.09) in IrSb3 (CoSb3) at 54 (58) GPa. This anomalous behavior arises from the electron distribution and intrinsic scattering processes. Further analyses indicate that (i) unbonded electron pairs of Sb atoms are gradually transferred to the region between Co (Ir) and Sb atoms as the pressure increases, which leads to the formation of partial metallic bond and thus the band gap expands firstly and then shrinks; (ii) the change of the strength of anharmonic phonon scattering process results in the variation of κL. As a result, these behaviors cause excellent thermoelectric properties. Our results provide insight into the thermal transport of skutterudites, meanwhile, forecast the potential high pressure applications for thermoelectric materials

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Publication details

The article was received on 09 Jul 2018, accepted on 20 Nov 2018 and first published on 21 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP04301A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Pressure induced excellent thermoelectric behavior in skutterudites CoSb3 and IrSb3

    X. yang, Z. Dai, Y. Zhao, W. Niu, J. Liu and S. Meng, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04301A

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