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Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

Chen, Wei and Pöhls, Jan-Hendrik and Hautier, Geoffroy and Broberg, Danny and Bajaj, Saurabh and Aydemir, Umut and Gibbs, Zachary M. and Zhu, Hong and Asta, Mark and Snyder, G. Jeffrey and Meredig, Bryce and White, Mary Anne and Persson, Kristin and Jain, Anubhav (2016) Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment. Journal of Materials Chemistry C, 4 (20). pp. 4414-4426. ISSN 2050-7526.

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We present an overview and preliminary analysis of computed thermoelectric properties for more than 48 000 inorganic compounds from the Materials Project (MP). We compare our calculations with available experimental data to evaluate the accuracy of different approximations in predicting thermoelectric properties. We observe fair agreement between experiment and computation for the maximum Seebeck coefficient determined with MP band structures and the BoltzTraP code under a constant relaxation time approximation (R^2 = 0.79). We additionally find that scissoring the band gap to the experimental value improves the agreement. We find that power factors calculated with a constant and universal relaxation time approximation show much poorer agreement with experiment (R^2 = 0.33). We test two minimum thermal conductivity models (Clarke and Cahill–Pohl), finding that both these models reproduce measured values fairly accurately (R^2 = 0.82) using parameters obtained from computation. Additionally, we analyze this data set to gain broad insights into the effects of chemistry, crystal structure, and electronic structure on thermoelectric properties. For example, our computations indicate that oxide band structures tend to produce lower power factors than those of sulfides, selenides, and tellurides, even under the same doping and relaxation time constraints. We also list families of compounds identified to possess high valley degeneracies. Finally, we present a clustering analysis of our results. We expect that these studies should help guide and assess future high-throughput computational screening studies of thermoelectric materials.

Item Type:Article
Related URLs:
URLURL TypeDescription
Hautier, Geoffroy0000-0003-1754-2220
Bajaj, Saurabh0000-0003-0216-9697
Aydemir, Umut0000-0003-1164-1973
Asta, Mark0000-0002-8968-321X
Snyder, G. Jeffrey0000-0003-1414-8682
White, Mary Anne0000-0001-8142-0004
Persson, Kristin0000-0003-2495-5509
Jain, Anubhav0000-0001-5893-9967
Additional Information:© 2016 The Royal Society of Chemistry. Received 21st December 2015, Accepted 31st March 2016. This work was intellectually led by the U.S. Department of Energy, Office of Basic Energy Sciences, Early Career Research Program. Additional funding was provided 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. J-HP and MAW are grateful to the NSERC CREATE DREAMS (Dalhousie University Research in Energy, Advanced Materials and Sustainability) for funding. U.A. acknowledges the financial assistance of The Scientific and Technological Research Council of Turkey. G. H. acknowledges the F. R. S.-FNRS and the European Union Marie Curie Career Integration (CIG) grant HT for TCOs PCIG11-GA-2012-321988 for financial support. 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.
Funding AgencyGrant Number
Department of Energy (DOE)EDCBEE
Department of Energy (DOE)DE-AC02-05CH11231
Natural Sciences and Engineering Research Council of Canada (NSERC)UNSPECIFIED
Dalhousie UniversityUNSPECIFIED
Türkiye Bilimsel ve Teknolojik Araştırma Kurumu (TÜBİTAK)UNSPECIFIED
Fonds de la Recherche Scientifique (FNRS)UNSPECIFIED
Marie Curie FellowshipPCIG11-GA-2012-321988
Issue or Number:20
Record Number:CaltechAUTHORS:20160624-111709326
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Official Citation:Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment Wei Chen, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M. Gibbs, Hong Zhu, Mark Asta, G. Jeffrey Snyder, Bryce Meredig, Mary Anne White, Kristin Persson and Anubhav Jain J. Mater. Chem. C, 2016,4, 4414-4426 DOI: 10.1039/C5TC04339E, Paper
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:68659
Deposited By: Ruth Sustaita
Deposited On:24 Jun 2016 19:59
Last Modified:09 Mar 2020 13:19

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