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Thermoelectric properties of minerals with the mawsonite structure

Siloi, I., Gopal, P., Curtarolo, S., Nardelli, M. B., Vaqueiro, P. and Fornari, M. (2019) Thermoelectric properties of minerals with the mawsonite structure. ACS Applied Energy Materials, 2019 (2). pp. 8068-8078. ISSN 2574-0962

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To link to this item DOI: 10.1021/acsaem.9b01564

Abstract/Summary

Synthetic copper sulfides have emerged as promising non-toxic and low-cost materials for thermoelectric power generation in low-grade waste heat recovery systems. Similarly to tetrahedrite and colusite, mawsonite \ce{Cu6Fe2SnS8} exhibits a modified corner sharing Cu-S tetrahedral network which usually leads to p-type character and low thermal conductivity. In order to explore the applicative potential of mawsonite, we studied the band structure, the phonon dispersions, the electronic and transport coefficients as well as the effect of isovalent substitutions of Fe, Sn and S. The combined analysis of electronic and vibrational properties highlights the role of the weakly bonded copper component in achieving a very low thermal conductivity. We also demonstrate that the Cu-S bond builds a 2D conductive network where the contribution from other elements is negligible. Magnetic calculations point to an anti-ferromagnetic ground state substantially affected by the covalency of the bonds with the conductive plane. The chemical substitution of Fe with Ni leads to non-magnetic metals whereas \ce{Cu6Fe2SnSe8}, \ce{Cu6Fe2PbS8}, and \ce{Cu6Fe2GeX8} with X=S, Se, and Te are semiconductors.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Interdisciplinary centres and themes > Energy Research
Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Xray (CAF)
ID Code:87111
Publisher:ACS Publications

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