Jump to main content
Jump to site search

Issue 47, 2017
Previous Article Next Article

Metal phosphides as potential thermoelectric materials

Author affiliations


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.

Graphical abstract: Metal phosphides as potential thermoelectric materials

Back to tab navigation

Supplementary files

Publication details

The article was received on 29 Aug 2017, accepted on 15 Nov 2017 and first published on 15 Nov 2017

Article type: Paper
DOI: 10.1039/C7TC03948D
Citation: J. Mater. Chem. C, 2017,5, 12441-12456
  •   Request permissions

    Metal phosphides as potential thermoelectric materials

    J. Pöhls, A. Faghaninia, G. Petretto, U. Aydemir, F. Ricci, G. Li, M. Wood, S. Ohno, G. Hautier, G. J. Snyder, G. Rignanese, A. Jain and M. A. White, J. Mater. Chem. C, 2017, 5, 12441
    DOI: 10.1039/C7TC03948D

Search articles by author