Cubic AgMnSbTe3 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.

doi:10.1021/jacs.1c07522

Title: Cubic AgMnSbTe₃ Semiconductor with a High Thermoelectric Performance

Journal Article · 19 August 2021 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.1c07522 · OSTI ID:1867596

Luo, Yubo ^[1]; Xu, Tian ^[2]; Ma, Zheng ^[2]; Zhang, Dan ^[3]; Guo, Zhongnan ^[4]; Jiang, Qinghui ^[2]; Yang, Junyou ^[2]; Yan, Qingyu ^[5]; Kanatzidis, Mercouri G. ^[4]

Huazhong Univ. of Science and Technology, Wuhan (China); Northwestern University
Huazhong Univ. of Science and Technology, Wuhan (China)
Hebei Univ., Baoding (China)
Northwestern Univ., Evanston, IL (United States)
Nanyang Technological Univ. (Singapore)

The reaction of MnTe with AgSbTe₂ in an equimolar ratio (ATMS) provides a new semiconductor, AgMnSbTe₃. AgMnSbTe₃ crystallizes in an average rock-salt NaCl structure with Ag, Mn, and Sb cations statistically occupying the Na sites. AgMnSbTe₃ 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, Ag₂Te nanograins precipitate at grain boundaries of AgMnSbTe₃. Here, the energy offset of the valance band edge between AgMnSbTe₃ and Ag₂Te is ~0.05 eV, which implies that Ag₂Te precipitates exhibit a negligible effect on the hole transmission. As a result, ATMS exhibits a high power factor of ~12.2 μWcm^-1K^-2 at 823 K, ultralow lattice thermal conductivity of ~0.34 Wm^-1K^-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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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; SC0014520

OSTI ID:: 1867596

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 34 Vol. 143; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Band structure
Electrical conductivity
Lattices
Power
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Title: Cubic AgMnSbTe3 Semiconductor with a High Thermoelectric Performance

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Title: Cubic AgMnSbTe₃ Semiconductor with a High Thermoelectric Performance