DataVXChemistry of MaterialsPaper
journal article·2021-05-11Open access

Key Role of d0 and d10 Cations for the Design of Semiconducting Colusites: Large Thermoelectric ZT in Cu26Ti2Sb6S32 Compounds

Takashi Hagiwara, Koichiro Suekuni, Pierric Lemoine, Andrew R. Supka, Raju Chetty, Emmanuel Guilmeau, Bernard Raveau, Marco Fornari, Michihiro Ohta, Rabih Al Rahal Al Orabi, Hikaru Saito, Katsuaki Hashikuni, Michitaka Ohtaki

Chemistry of Materials· Volume 33· Issue 9
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Source abstract

Abstract

Cu–S-based materials with sphalerite-derivative structures are of interest for their complex cationic distribution, rich crystal structure chemistry, and potential in energy conversion and optoelectronic applications. In this study, a new member of colusite, Cu26Ti2Sb6S32, was designed by exploiting the key role of d0 (T) and d10 (M) cations in the sphalerite-derivative structure of Cu26T2M6S32 colusites. We succeeded to incorporate d0 Ti4+ and d10 Sb5+ into T and M sites, respectively, with a tetrahedral coordination rarely found for these two cations in solid-state chemistry. The synthesis produced the first semiconducting compound with the colusite structure. In addition, Cu26Ti2Sb6S32 exhibits a low lattice thermal conductivity. Partial substitution of Ge for Sb increased the hole carrier concentration, leading to an enhanced thermoelectric power factor and dimensionless figure of merit (ZT of 0.9 at 673 K). The electronic and phonon structures, responsible for the high thermoelectric performance, were elucidated by first-principles calculations.
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Research context

Electronic materials

OpenAlex topics: Advanced Thermoelectric Materials and Devices · Chalcogenide Semiconductor Thin Films · Quantum Dots Synthesis And Properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Applied Science for Electronics and Materials, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Kasuga, Fukuoka 816−8580, Japan

Transdisciplinary Research and Education Center for Green Technologies, Kyushu University, Kasuga, Fukuoka 816-8580, Japan

Université de Rennes 1, CNRS, ISCR-UMR 6226, F-35000 Rennes, France

Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, Michigan 48859, United States

Global Zero Emission Research Center, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8569, Japan

CRISMAT, CNRS, Normandie Université, ENSICAEN, UNICAEN, 14000 Caen, France

Institute for Materials Chemistry and Engineering, Kyushu University, Kasuga, Fukuoka 816-8580, Japan

Funding

New Energy and Industrial Technology Development Organization · Ministry of Economy, Trade and Industry · Japan Society for the Promotion of Science · Centre National de la Recherche Scientifique

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