Electronic structure and thermoelectric properties of Sn1.2- xNb x Ti0.8S3 with a quasi-one-dimensional structure

Koichiro Suekuni, Hidetomo Usui, Siying Qiao, Katsuaki Hashikuni, Tatsuya Hirano, Hirotaka Nishiate, Chul Ho Lee, Kazuhiko Kuroki, Kosuke Watanabe, Michitaka Ohtaki

研究成果: ジャーナルへの寄稿記事

抄録

We report the electronic structure and thermoelectric properties of a tin titanium trisulfide, Sn1.2Ti0.8S3. The crystal structure is composed of infinite "ribbons" of double edge-sharing (Sn4+/Ti4+)S6 octahedra capped by Sn2+. First-principles calculations predict a nearly unidirectional transport of electrons along the ribbon axis for a single crystal and the existence of lone-pair electrons on Sn2+. Experiments on polycrystalline pressed samples demonstrate that Sn1.2Ti0.8S3 exhibits semiconducting temperature dependence of electrical resistivity and a large negative Seebeck coefficient at room temperature. Substitution of Nb5+ for Sn4+ at the octahedral sites increases the electron carrier concentration, leading to an enhancement of the thermoelectric power factor. Anisotropy in the electronic properties is weak because of a weak orientation of the ribbon axis of crystallites in the pressed sample. The lattice thermal conductivity is less than 1 W K-1 m-1 for the pristine and substituted samples, which is attributed to weak bonding between the ribbons via the lone-pair electrons of Sn2+ and to random occupation of Sn4+, Ti4+, and Nb5+ at the octahedral sites.

元の言語英語
記事番号175111
ジャーナルJournal of Applied Physics
125
発行部数17
DOI
出版物ステータス出版済み - 5 7 2019

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ribbons
electronic structure
electrons
Seebeck effect
occupation
crystallites
tin
thermal conductivity
titanium
substitutes
temperature dependence
anisotropy
electrical resistivity
crystal structure
augmentation
single crystals
room temperature
electronics

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

これを引用

Electronic structure and thermoelectric properties of Sn1.2- xNb x Ti0.8S3 with a quasi-one-dimensional structure. / Suekuni, Koichiro; Usui, Hidetomo; Qiao, Siying; Hashikuni, Katsuaki; Hirano, Tatsuya; Nishiate, Hirotaka; Lee, Chul Ho; Kuroki, Kazuhiko; Watanabe, Kosuke; Ohtaki, Michitaka.

:: Journal of Applied Physics, 巻 125, 番号 17, 175111, 07.05.2019.

研究成果: ジャーナルへの寄稿記事

Suekuni, K, Usui, H, Qiao, S, Hashikuni, K, Hirano, T, Nishiate, H, Lee, CH, Kuroki, K, Watanabe, K & Ohtaki, M 2019, 'Electronic structure and thermoelectric properties of Sn1.2- xNb x Ti0.8S3 with a quasi-one-dimensional structure', Journal of Applied Physics, 巻. 125, 番号 17, 175111. https://doi.org/10.1063/1.5093183
Suekuni, Koichiro ; Usui, Hidetomo ; Qiao, Siying ; Hashikuni, Katsuaki ; Hirano, Tatsuya ; Nishiate, Hirotaka ; Lee, Chul Ho ; Kuroki, Kazuhiko ; Watanabe, Kosuke ; Ohtaki, Michitaka. / Electronic structure and thermoelectric properties of Sn1.2- xNb x Ti0.8S3 with a quasi-one-dimensional structure. :: Journal of Applied Physics. 2019 ; 巻 125, 番号 17.
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AU - Nishiate, Hirotaka

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