Cubic AgMnSbTe₃ semiconductor with a high thermoelectric performance
The reaction of MnTe with AgSbTe2 in an equimolar ratio (ATMS) provides a new semiconductor, AgMnSbTe3. AgMnSbTe3 crys-tallizes 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...
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sg-ntu-dr.10356-1592192023-07-14T16:05:29Z 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. School of Materials Science and Engineering Engineering::Materials::Functional materials Thermal Conductivity Semiconducting Manganese Compounds The reaction of MnTe with AgSbTe2 in an equimolar ratio (ATMS) provides a new semiconductor, AgMnSbTe3. AgMnSbTe3 crys-tallizes 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. 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 av-erage ZT of ~0.87 in the temperature range of 400–823 K Agency for Science, Technology and Research (A*STAR) Ministry of Education (MOE) Submitted/Accepted version This study was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under grant DESC0014520, DOE Office of Science. The User Facilities are supported by the Office of Science of the U.S. Department of Energy under Contract Nos. DE-AC02-06CH11357 and DEAC02-05CH11231. We acknowledge the access to facilities for high-performance computations at Northwestern University, Singapore MOE AcRF Tier 2 under Grant No. 2018-T2-1-010, Singapore A*STAR Pharos Program SERC 1527200022, Singapore A*STAR project A19D9a0096, support from FACTs of Nanyang Technological University for the sample analysis, National Natural Science Foundation of China (Grant Nos. 52002137, 51802070, 51572098, and 51632006), National Basic Research Program of China (Grant No. 2013CB632500), the Fundamental Research Funds for the Central Universities under Grant Nos. 2021XXJS008 and 2018KFYXKJC002, Natural Science Foundation of Hubei Province (Grant No. 2015CFB432), Open Fund of State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology (No. 2016- KF-5), and Graduates’ Innovation Fund, Huazhong University of Science and Technology (No. 2019ygscxcy032). 2022-06-03T00:55:17Z 2022-06-03T00:55:17Z 2021 Journal Article Luo, Y., Xu, T., Ma, Z., Zhang, D., Guo, Z., Jiang, Q., Yang, J., Yan, Q. & Kanatzidis, M. G. (2021). Cubic AgMnSbTe₃ semiconductor with a high thermoelectric performance. Journal of the American Chemical Society, 143(34), 13990-13998. https://dx.doi.org/10.1021/jacs.1c07522 0002-7863 https://hdl.handle.net/10356/159219 10.1021/jacs.1c07522 34 143 13990 13998 en MOE 2018-T2-1-010 SERC 1527200022 A19D9a0096 Journal of the American Chemical Society This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/jacs.1c07522. application/pdf |
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Engineering::Materials::Functional materials Thermal Conductivity Semiconducting Manganese Compounds Luo, Yubo Xu, Tian Ma, Zheng Zhang, Dan Guo, Zhongnan Jiang, Qinghui Yang, Junyou Yan, Qingyu Kanatzidis, Mercouri G. Cubic AgMnSbTe₃ semiconductor with a high thermoelectric performance |
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The reaction of MnTe with AgSbTe2 in an equimolar ratio (ATMS) provides a new semiconductor, AgMnSbTe3. AgMnSbTe3 crys-tallizes 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. 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 av-erage ZT of ~0.87 in the temperature range of 400–823 K |
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School of Materials Science and Engineering |
author_facet |
School of Materials Science and Engineering Luo, Yubo Xu, Tian Ma, Zheng Zhang, Dan Guo, Zhongnan Jiang, Qinghui Yang, Junyou Yan, Qingyu Kanatzidis, Mercouri G. |
format |
Article |
author |
Luo, Yubo Xu, Tian Ma, Zheng Zhang, Dan Guo, Zhongnan Jiang, Qinghui Yang, Junyou Yan, Qingyu Kanatzidis, Mercouri G. |
author_sort |
Luo, Yubo |
title |
Cubic AgMnSbTe₃ semiconductor with a high thermoelectric performance |
title_short |
Cubic AgMnSbTe₃ semiconductor with a high thermoelectric performance |
title_full |
Cubic AgMnSbTe₃ semiconductor with a high thermoelectric performance |
title_fullStr |
Cubic AgMnSbTe₃ semiconductor with a high thermoelectric performance |
title_full_unstemmed |
Cubic AgMnSbTe₃ semiconductor with a high thermoelectric performance |
title_sort |
cubic agmnsbte₃ semiconductor with a high thermoelectric performance |
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2022 |
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https://hdl.handle.net/10356/159219 |
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1773551200918044672 |