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Crystal Structure and Improved Thermoelectric Performance of Iron Stabilized Cubic Cu3SbS3 Compound

Abstract

Cu3SbS3 is a copper-based thermoelectric (TE) sulfide with strong vibrational anharmonicity, and a member of Cu-Sb-S system with lone pair electrons on the Sb sites and three-coordinated Cu ions exhibiting large vibrational amplitude. However, a phase transition within the working temperature range will inevitably deteriorate the joint between the TE legs and substrates. Here, we successfully stabilized its less-known cubic structure by incorporation of Fe atoms into Cu3SbS3. Phase structure analysis showed that the cubic structure is similar with that of the well-known tetrahedrite (Cu3SbS3.25), with the S atom at the centre of the unit cell missing. The thermodynamic stability, and phase evolution of the materials were elaborated up to 623 K in both air and Ar atmospheres. The improved TE performance and the electron band structure were also identified and correlated. All results indicated that cubic Cu3SbS3 cannot be regarded as a derivative of S-deficient tetrahedrite, and theoretical modeling revealed its unique electron band structure. Benefiting from the low thermal conductivity, the Cu3Fe0.1Sb0.9S3 sample shows a higher zT than tetrahedrite in the whole testing temperature range, with a maximum of 0.70 achieved around 550 – 625 K. Our results firmly demonstrate the possibility of stabilising the cubic structure of Cu3SbS3 by Fe incorporation, and highlight it as a strong candidate for a high performance TE material.

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Publication details

The article was received on 21 Oct 2018, accepted on 29 Nov 2018 and first published on 30 Nov 2018


Article type: Paper
DOI: 10.1039/C8TC05301D
Citation: J. Mater. Chem. C, 2018, Accepted Manuscript
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    Crystal Structure and Improved Thermoelectric Performance of Iron Stabilized Cubic Cu3SbS3 Compound

    B. Du, R. Zhang, M. Liu, K. Chen, H. Zhang and M. Reece, J. Mater. Chem. C, 2018, Accepted Manuscript , DOI: 10.1039/C8TC05301D

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