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DOE OSTI · 1867596

Cubic AgMnSbTe 3 Semiconductor with a High Thermoelectric Performance

Luo, Yubo·Xu, Tian·Ma, Zheng·Zhang, Dan·Guo, Zhongnan·Jiang, Qinghui·Yang, Junyou·Yan, Qingyu·Kanatzidis, Mercouri G.
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Abstract

The reaction of MnTe with AgSbTe 2 in an equimolar ratio (ATMS) provides a new semiconductor, AgMnSbTe 3 . AgMnSbTe 3 crystallizes in an average rock-salt NaCl structure with Ag, Mn, and Sb cations statistically occupying the Na sites. AgMnSbTe 3 is a p-type semiconductor with a narrow band gap of ~0.33 eV. A pair distribution function analysis indicates that local distortions are associated with the location of the Ag atoms in the lattice. Density functional theory calculations suggest a specific electronic band structure with multi-peak valence band maxima prone to energy convergence. In addition, Ag 2 Te nanograins precipitate at grain boundaries of AgMnSbTe 3 . Here, the energy offset of the valance band edge between AgMnSbTe 3 and Ag 2 Te is ~0.05 eV, which implies that Ag 2 Te precipitates exhibit a negligible effect on the hole transmission. As a result, ATMS exhibits a high power factor of ~12.2 μWcm -1 K -2 at 823 K, ultralow lattice thermal conductivity of ~0.34 Wm -1 K -1 (823 K), high peak ZT of ~1.46 at 823 K, and high average ZT of ~0.87 in the temperature range of 400–823 K.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYBand structureElectrical conductivityLatticesPowerThermal conductivity

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Luo, Yubo, Xu, Tian, Ma, Zheng, Zhang, Dan, Guo, Zhongnan, Jiang, Qinghui, Yang, Junyou, Yan, Qingyu, Kanatzidis, Mercouri G.. 2021-08-19. Cubic AgMnSbTe 3 Semiconductor with a High Thermoelectric Performance. https://doi.org/10.1021/jacs.1c07522

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