Metal phosphides as potential thermoelectric materials

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

doi:10.1039/c7tc03948d

Metal phosphides as potential thermoelectric materials

Journal Article · Wed Nov 15 00:00:00 EST 2017 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/c7tc03948d· OSTI ID:1532215

Pöhls, Jan-Hendrik ^[1]; ^[2]; Petretto, Guido ^[3]; Aydemir, Umut ^[4]; Ricci, Francesco ^[3]; Li, Guodong ^[5]; Wood, Max ^[6]; Ohno, Saneyuki ^[7]; ^[3]; ^[6]; ^[3]; ^[2]; ^[1]

Dalhousie Univ., Halifax (Canada)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Université Catholique de Louvain (Belgium)
Northwestern Univ., Evanston, IL (United States); Koc Univ., Sariyer (Turkey)
Wuhan Univ. of Technology (China)
Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States); California Inst. of Technology (CalTech), Pasadena, CA (United States)

We report 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 48000 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. Finally, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; SC0001299

OSTI ID:: 1532215

Alternate ID(s):: OSTI ID: 1493900

Journal Information:: Journal of Materials Chemistry C, Journal Name: Journal of Materials Chemistry C Journal Issue: 47 Vol. 5; ISSN JMCCCX; ISSN 2050-7526

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Accelerating the discovery of materials for clean energy in the era of smart automation Tabor, Daniel P.; Roch, Loïc M.; Saikin, Semion K. Nature Reviews Materials, Vol. 3, Issue 5 https://doi.org/10.1038/s41578-018-0005-z	journal	April 2018
First-principles calculations and experimental studies of XYZ ₂ thermoelectric compounds: detailed analysis of van der Waals interactions Pöhls, Jan-Hendrik; Luo, Zhe; Aydemir, Umut Journal of Materials Chemistry A, Vol. 6, Issue 40 https://doi.org/10.1039/c8ta06470a	journal	January 2018
Enormous suppression of phonon transport in silicon nanowires with five-fold twin boundary Gao, Yufei; Zhou, Yanguang; Hu, Ming Journal of Materials Chemistry A, Vol. 6, Issue 38 https://doi.org/10.1039/c8ta07161f	journal	January 2018
Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides Kuo, Jimmy Jiahong; Aydemir, Umut; Pöhls, Jan-Hendrik Journal of Materials Chemistry A, Vol. 7, Issue 6 https://doi.org/10.1039/c8ta09660k	journal	January 2019
A self-reconstructed (oxy)hydroxide@nanoporous metal phosphide electrode for high-performance rechargeable zinc batteries Jiang, Yao; Peng, Ming; Lan, Jiao Journal of Materials Chemistry A, Vol. 7, Issue 37 https://doi.org/10.1039/c9ta07910f	journal	January 2019
Thermoelectric properties of inverse perovskites A ₃ Tt O ( A = Mg, Ca; Tt = Si, Ge): Computational and experimental investigations Pöhls, Jan-Hendrik; Mar, Arthur Journal of Applied Physics, Vol. 126, Issue 2 https://doi.org/10.1063/1.5095247	journal	July 2019

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