The effect of simultaneous substitution on the electronic band structure and thermoelectric properties of Se-doped Co3SnInS2 with the Kagome lattice

Masaya Fujioka, Taizo Shibuya, Junya Nakai, Keigo Yoshiyasu, Yuki Sakai, Yoshihiko Takano, Yoichi Kamihara, Masanori Matoba

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The thermoelectric properties and electronic band structures for Se-doped Co3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) has two kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT) calculations show that the indium substitution at the Sn2 site induces a metallic band structure, on the other hand, a semiconducting band structure is obtained from substitution at the Sn1 site. However, according to the previous reports, since the indium atom prefers to replace the tin atom at the Sn1 site rather than the Sn2 site, the resistivity of Co3SnInS2 shows semiconducting-like behavior. In this study we have demonstrated that metallic behavior and a decrease in resistivity for Se-doped Co3SnInS2 occurs without suppression of the Seebeck coefficient. From the DFT calculations, when the selenium content is above 0.5, the total crystallographic energy shows that a higher indium occupancy at Sn2 site is more stable. Therefore, it is suggested that the selenium doping suppress the site preference for indium substitution. This is one of the possible explanations for the metallic conductivity observed in Se-doped Co3SnInS2

Original languageEnglish
Pages (from-to)56-60
Number of pages5
JournalSolid State Communications
Volume199
DOIs
Publication statusPublished - 2014

Fingerprint

Indium
Crystal lattices
Band structure
indium
Substitution reactions
substitutes
Selenium
selenium
electronics
Density functional theory
density functional theory
Atoms
electrical resistivity
Seebeck coefficient
Tin
Seebeck effect
atoms
tin
Doping (additives)
retarding

Keywords

  • A. Shandite-type CoSnS
  • B. Solid-state reaction method
  • C. Kagome lattice
  • D. Thermoelectric properties

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)
  • Materials Chemistry

Cite this

The effect of simultaneous substitution on the electronic band structure and thermoelectric properties of Se-doped Co3SnInS2 with the Kagome lattice. / Fujioka, Masaya; Shibuya, Taizo; Nakai, Junya; Yoshiyasu, Keigo; Sakai, Yuki; Takano, Yoshihiko; Kamihara, Yoichi; Matoba, Masanori.

In: Solid State Communications, Vol. 199, 2014, p. 56-60.

Research output: Contribution to journalArticle

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T1 - The effect of simultaneous substitution on the electronic band structure and thermoelectric properties of Se-doped Co3SnInS2 with the Kagome lattice

AU - Fujioka, Masaya

AU - Shibuya, Taizo

AU - Nakai, Junya

AU - Yoshiyasu, Keigo

AU - Sakai, Yuki

AU - Takano, Yoshihiko

AU - Kamihara, Yoichi

AU - Matoba, Masanori

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N2 - The thermoelectric properties and electronic band structures for Se-doped Co3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) has two kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT) calculations show that the indium substitution at the Sn2 site induces a metallic band structure, on the other hand, a semiconducting band structure is obtained from substitution at the Sn1 site. However, according to the previous reports, since the indium atom prefers to replace the tin atom at the Sn1 site rather than the Sn2 site, the resistivity of Co3SnInS2 shows semiconducting-like behavior. In this study we have demonstrated that metallic behavior and a decrease in resistivity for Se-doped Co3SnInS2 occurs without suppression of the Seebeck coefficient. From the DFT calculations, when the selenium content is above 0.5, the total crystallographic energy shows that a higher indium occupancy at Sn2 site is more stable. Therefore, it is suggested that the selenium doping suppress the site preference for indium substitution. This is one of the possible explanations for the metallic conductivity observed in Se-doped Co3SnInS2

AB - The thermoelectric properties and electronic band structures for Se-doped Co3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) has two kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT) calculations show that the indium substitution at the Sn2 site induces a metallic band structure, on the other hand, a semiconducting band structure is obtained from substitution at the Sn1 site. However, according to the previous reports, since the indium atom prefers to replace the tin atom at the Sn1 site rather than the Sn2 site, the resistivity of Co3SnInS2 shows semiconducting-like behavior. In this study we have demonstrated that metallic behavior and a decrease in resistivity for Se-doped Co3SnInS2 occurs without suppression of the Seebeck coefficient. From the DFT calculations, when the selenium content is above 0.5, the total crystallographic energy shows that a higher indium occupancy at Sn2 site is more stable. Therefore, it is suggested that the selenium doping suppress the site preference for indium substitution. This is one of the possible explanations for the metallic conductivity observed in Se-doped Co3SnInS2

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