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Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

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Zhu, Hong [Massachusetts Insitute of Technology, Cambridge, Massachusetts, USA] Hautier, Geoffroy [UCL] Aydemir, Umut [California Institute of Technology, Pasadena, California, USA] Gibbs, Zachary M. [California Institute of Technology, Pasadena, California, USA] Li, Guodong [California Institute of Technology, Pasadena, California, USA] Ceder, Gerbrand [Massachusetts Insitute of Technology, Cambridge, Massachusetts, USA]

A new group of thermoelectric materials, trigonal and tetragonal XYZ2 (X, Y: rare earth or transition metals, Z: group VI elements), the prototype of which is TmAgTe2, is identified by means of high-throughput computational screening and experiment. Based on density functional theory calculations, this group of materials is predicted to attain high zT (i.e. B1.8 for p-type trigonal TmAgTe2 at 600 K). Among approximately 500 chemical variants of XYZ2 explored, many candidates with good stability and favorable electronic band structures (with high band degeneracy leading to high power factor) are presented. Trigonal TmAgTe2 has been synthesized and exhibits an extremely low measured thermal conductivity of 0.2–0.3 W m1 K1 for T 4 600 K. The zT value achieved thus far for p-type trigonal TmAgTe2 is approximately 0.35, and is limited by a low hole concentration (B1017 cm3 at room temperature). Defect calculations indicate that TmAg antisite defects are very likely to form and act as hole killers. Further defect engineering to reduce such XY antisites is deemed important to optimize the zT value of the p-type TmAgTe2.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2015
Language Anglais
Journal information "Journal of Materials Chemistry C" - Vol. 3, no.40, p. 10554-10565 (2015)
Peer reviewed yes
Publisher R S C Publications (Cambridge)
issn 2050-7526
e-issn 2050-7534
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
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Bibliographic reference Zhu, Hong ; Hautier, Geoffroy ; Aydemir, Umut ; Gibbs, Zachary M. ; Li, Guodong ; et. al. Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening. In: Journal of Materials Chemistry C, Vol. 3, no.40, p. 10554-10565 (2015)
Permanent URL http://hdl.handle.net/2078.1/171511