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dc.contributor.authorLuo, Yuboen_US
dc.contributor.authorXu, Tianen_US
dc.contributor.authorMa, Zhengen_US
dc.contributor.authorZhang, Danen_US
dc.contributor.authorGuo, Zhongnanen_US
dc.contributor.authorJiang, Qinghuien_US
dc.contributor.authorYang, Junyouen_US
dc.contributor.authorYan, Qingyuen_US
dc.contributor.authorKanatzidis, Mercouri G.en_US
dc.identifier.citationLuo, 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.
dc.description.abstractThe 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 Ken_US
dc.description.sponsorshipAgency for Science, Technology and Research (A*STAR)en_US
dc.description.sponsorshipMinistry of Education (MOE)en_US
dc.relationMOE 2018-T2-1-010en_US
dc.relationSERC 1527200022en_US
dc.relation.ispartofJournal of the American Chemical Societyen_US
dc.rightsThis 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
dc.subjectEngineering::Materials::Functional materialsen_US
dc.titleCubic AgMnSbTe₃ semiconductor with a high thermoelectric performanceen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.description.versionSubmitted/Accepted versionen_US
dc.subject.keywordsThermal Conductivityen_US
dc.subject.keywordsSemiconducting Manganese Compoundsen_US
dc.description.acknowledgementThis 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).en_US
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