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The thermoelectric properties and electronic band structures for Se-dopedCo3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) hastwo kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT)calculations show that the indium substitution at the Sn2 site induces ametallic band structure, on the other hand, a semiconducting band structure isobtained from substitution at the Sn1 site. However, according to the previousreports, since the indium atom prefers to replace the tin atom at the Sn1 siterather than the Sn2 site, the resistivity of Co3SnInS2 showssemiconducting-like behavior. In this study we have demonstrated that metallicbehavior and a decrease in resistivity for Se-doped Co3SnInS2 occurs withoutsuppression of the Seebeck coefficient. From the DFT calculations, when theselenium content is above 0.5, the total crystallographic energy shows that ahigher indium occupancy at Sn2 site is more stable. Therefore, it is suggestedthat the selenium doping suppress the site preference for indium substitution.This is one of the possible explanations for the metallic conductivity observedin Se-doped Co3SnInS2

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