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Metal phosphides as potential thermoelectric materials

Pöhls, Jan-Hendrik and Faghaninia, Alireza and Petretto, Guido and Aydemir, Umut and Ricci, Francesco and Li, Guodong and Wood, Max and Ohno, Saneyuki and Hautier, Geoffroy and Snyder, G. Jeffrey and Rignanese, Gian-Marco and Jain, Anubhav and White, Mary Anne (2017) Metal phosphides as potential thermoelectric materials. Journal of Materials Chemistry C, 5 (47). pp. 12441-12456. ISSN 2050-7526.

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There still exists a crucial need for new thermoelectric materials to efficiently recover waste heat as electrical energy. Although metal phosphides are stable and can exhibit excellent electronic properties, they have traditionally been overlooked as thermoelectrics due to expectations of displaying high thermal conductivity. Based on high-throughput computational screening of the electronic properties of over 48 000 inorganic compounds, we find that several metal phosphides offer considerable promise as thermoelectric materials, with excellent potential electronic properties (e.g. due to multiple valley degeneracy). In addition to the electronic band structure, the phonon dispersion curves of various metal phosphides were computed indicating low-frequency acoustic modes that could lead to low thermal conductivity. Several metal phosphides exhibit promising thermoelectric properties. The computed electronic and thermal properties were compared to experiments to test the reliability of the calculations indicating that the predicted thermoelectric properties are semi-quantitative. As a complete experimental study of the thermoelectric properties in MPs, cubic-NiP2 was synthesized and the low predicted lattice thermal conductivity (∼1.2 W m^(−1) K^(−1) at 700 K) was confirmed. The computed Seebeck coefficient is in agreement with experiments over a range of temperatures and the phononic dispersion curve of c-NiP_2 is consistent with the experimental heat capacity. The predicted high thermoelectric performance in several metal phosphides and the low thermal conductivity measured in NiP_2 encourage further investigations of thermoelectric properties of metal phosphides.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Faghaninia, Alireza0000-0002-1038-1295
Aydemir, Umut0000-0003-1164-1973
Ricci, Francesco0000-0001-5742-5980
Li, Guodong0000-0002-4761-6991
Wood, Max0000-0003-2758-6155
Ohno, Saneyuki0000-0001-8192-996X
Hautier, Geoffroy0000-0003-1754-2220
Snyder, G. Jeffrey0000-0003-1414-8682
Rignanese, Gian-Marco0000-0002-1422-1205
Jain, Anubhav0000-0001-5893-9967
White, Mary Anne0000-0001-8142-0004
Additional Information:© 2017 The Royal Society of Chemistry. Received 29th August 2017; Accepted 15th November 2017; First published on 15th November 2017. J.-H. P. acknowledges support from Dalhousie Research in Energy, Advanced Materials and Sustainability (DREAMS), an NSERC CREATE program, and a Nova Scotia scholarship. M. A. W. acknowledges support from NSERC and the Clean Technologies Research Institute at Dalhousie University. A. J. and A. F. acknowledge funding from the U.S. Department of Energy, Office of Basic Energy Sciences, Early Career Research Program. F. R., G. P., G. H., and G.-M. R. acknowledge the F. R. S.-FNRS for financial support through the projects HTBaSE and HiT4FiT. The Université Catholique de Louvain contributors used the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles (funded by the Walloon Region under grant agreement no. 1117545), the Centre de Calcul Intensif et de Stockage de Masse (CISM)–Université Catholique de Louvain supercomputing facilities, and the Consortium des Équipements de Calcul Intensif en Fédération Wallonie-Bruxelles (CÉCI) (funded by the FRS-FNRS under convention 2.5020.11). G. L. is supported by National Basic Research Program of China (973-program) under Project No. 2013CB632505. This project used data from the Materials Project database. A. J. and A. F. used computational time and 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 under Contract No. DE-AC02-05CH11231. U. A., M. W., S. O., and G. J. S. acknowledge funding from the Solid-State Solar-Thermal Energy Conversion Center (S3TEC), an Energy Frontier Research Center, funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (DE-SC0001299). The authors also acknowledge N. Burford, E. Johnson, M. Johnson, M. Obrovac and P. Scallion for discussions and assistance with equipment. There are no conflicts to declare.
Funding AgencyGrant Number
Dalhousie Research in Energy, Advanced Materials and Sustainability (DREAMS)UNSPECIFIED
Natural Sciences and Engineering Research Council of Canada (NSERC)UNSPECIFIED
Nova Scotia ScholarshipUNSPECIFIED
Dalhousie UniversityUNSPECIFIED
Department of Energy (DOE)DE-AC02-05CH11231
Fonds de la Recherche Scientifique (FNRS)2.5020.11
Walloon Region1117545
National Basic Research Program of China2013CB632505
Department of Energy (DOE)DE-SC0001299
Issue or Number:47
Record Number:CaltechAUTHORS:20171122-092615505
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:83428
Deposited By: Tony Diaz
Deposited On:22 Nov 2017 17:42
Last Modified:09 Mar 2020 13:19

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