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Title: Metal phosphides as potential thermoelectric materials

Abstract

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-NiP 2 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 themore » 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.« less

Authors:
 [1]; ORCiD logo [2];  [3];  [4];  [3];  [5];  [4];  [4]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [3]; ORCiD logo [2]; ORCiD logo [1]
  1. Canada; Dalhousie Univ., Halifax (Canada). Department of Physics and Atmospheric Science
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area
  3. Univ. Catholique de Louvain (Belgium). Inst. of Condensed Matter and Nanosciences
  4. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
  5. Wuhan Univ. of Technology (China). State Key Lab. of Advanced Technology for Materials Synthesis and Processing
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1493900
DOE Contract Number:  
SC001299; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 5; Journal Issue: 47; Journal ID: ISSN 2050-7526
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

Citation Formats

Pöhls, Jan-Hendrik, Faghaninia, Alireza, Petretto, Guido, Aydemir, Umut, Ricci, Francesco, Li, Guodong, Wood, Max, Ohno, Saneyuki, Hautier, Geoffroy, Snyder, G. Jeffrey, Rignanese, Gian-Marco, Jain, Anubhav, and White, Mary Anne. Metal phosphides as potential thermoelectric materials. United States: N. p., 2017. Web. doi:10.1039/c7tc03948d.
Pöhls, Jan-Hendrik, Faghaninia, Alireza, Petretto, Guido, Aydemir, Umut, Ricci, Francesco, Li, Guodong, Wood, Max, Ohno, Saneyuki, Hautier, Geoffroy, Snyder, G. Jeffrey, Rignanese, Gian-Marco, Jain, Anubhav, & White, Mary Anne. Metal phosphides as potential thermoelectric materials. United States. doi:10.1039/c7tc03948d.
Pöhls, Jan-Hendrik, Faghaninia, Alireza, Petretto, Guido, Aydemir, Umut, Ricci, Francesco, Li, Guodong, Wood, Max, Ohno, Saneyuki, Hautier, Geoffroy, Snyder, G. Jeffrey, Rignanese, Gian-Marco, Jain, Anubhav, and White, Mary Anne. Sun . "Metal phosphides as potential thermoelectric materials". United States. doi:10.1039/c7tc03948d.
@article{osti_1493900,
title = {Metal phosphides as potential thermoelectric materials},
author = {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},
abstractNote = {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-NiP2 is consistent with the experimental heat capacity. The predicted high thermoelectric performance in several metal phosphides and the low thermal conductivity measured in NiP2 encourage further investigations of thermoelectric properties of metal phosphides.},
doi = {10.1039/c7tc03948d},
journal = {Journal of Materials Chemistry C},
issn = {2050-7526},
number = 47,
volume = 5,
place = {United States},
year = {2017},
month = {1}
}

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    Accelerating the discovery of materials for clean energy in the era of smart automation
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    • Tabor, Daniel P.; Roch, Loïc M.; Saikin, Semion K.
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