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YCuTe_2: a member of a new class of thermoelectric materials with CuTe_4-based layered structure

Aydemir, Umut and Pöhls, Jan-Hendrik and Zhu, Hong and Hautier, Geoffroy and Bajaj, Saurabh and Gibbs, Zachary M. and Chen, Wei and Li, Guodong and Ohno, Saneyuki and Broberg, Danny and Kang, Stephen Dongmin and Asta, Mark and Ceder, Gerbrand and White, Mary Anne and Persson, Kristin and Jain, Anubhav and Snyder, G. Jeffrey (2016) YCuTe_2: a member of a new class of thermoelectric materials with CuTe_4-based layered structure. Journal of Materials Chemistry A, 4 (7). pp. 2461-2472. ISSN 2050-7488.

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Intrinsically doped samples of YCuTe_2 were prepared by solid state reaction of the elements. Based on the differential scanning calorimetry and the high temperature X-ray diffraction analyses, YCuTe_2 exhibits a first order phase transition at ∼440 K from a low-temperature-phase crystallizing in the space group P^(bar)3 with combining P^(bar)3m1 to a high-temperature-phase in P^(bar)3 with combining macron]. Above the phase transition temperature, partially ordered Cu atoms become completely disordered in the crystal structure. Small increases to the Cu content are observed to favour the formation of the high temperature phase. We find no indication of superionic Cu ions as for binary copper chalcogenides (e.g., Cu_2Se or Cu_2Te). All investigated samples exhibit very low thermal conductivities (as low as ∼0.5 W m^(−1) K^(−1) at 800 K) due to highly disordered Cu atoms. Electronic structure calculations are employed to better understand the high thermoelectric efficiency for YCuTe_2. The maximum thermoelectric figure of merit, zT, is measured to be ∼0.75 at 780 K for Y_(0.96)Cu_(1.08)Te_2, which is promising for mid-temperature thermoelectric applications.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Aydemir, Umut0000-0003-1164-1973
Hautier, Geoffroy0000-0003-1754-2220
Bajaj, Saurabh0000-0003-0216-9697
Li, Guodong0000-0002-4761-6991
Ohno, Saneyuki0000-0001-8192-996X
Kang, Stephen Dongmin0000-0002-7491-7933
Asta, Mark0000-0002-8968-321X
White, Mary Anne0000-0001-8142-0004
Persson, Kristin0000-0003-2495-5509
Jain, Anubhav0000-0001-5893-9967
Snyder, G. Jeffrey0000-0003-1414-8682
Alternate Title:YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure
Additional Information:© 2016 Royal Society of Chemistry. Received 16th December 2015. Accepted 22nd January 2016. First published on the web 1st February 2016. This work was intellectually led by the Materials Project which is supported by the Department of Energy Basic Energy Sciences program under Grant No. EDCBEE, DOE Contract DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy. We would like to thank Dr Timothy Davenport for his assistance in HT-XRD measurements. U. A. acknowledges the financial assistance of The Scientific and Technological Research Council of Turkey. J.-H. P. acknowledges the Dalhousie Research in Energy, Advanced Materials and Sustainability (DREAMS) NSERC CREATE program, and M. B. Johnson's assistance. M. A. W. acknowledges the support of NSERC, and Dalhousie University's Institute for Research in Materials and its Facilities for Materials Characterization. G. H. acknowledges the F. R. S.-FNRS and the European Union Marie Curie Career Integration (CIG) grant HTforTCOs PCIG11-GA-2012-321988 for financial support. A. J. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Early Career Research Program. Optical measurements in this work were performed at the Molecular Materials Research Center (MMRC) in the Beckman Institute at the California Institute of Technology.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02-05CH11231
Natural Sciences and Engineering Research Council of Canada (NSERC)UNSPECIFIED
Dalhousie UniversityUNSPECIFIED
Fonds de la Recherche Scientifique (FNRS)UNSPECIFIED
Marie Curie Career Integration GrantPCIG11-GA-2012-321988
Issue or Number:7
Record Number:CaltechAUTHORS:20160208-104632713
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:64301
Deposited By: George Porter
Deposited On:08 Feb 2016 21:10
Last Modified:09 Mar 2020 13:19

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