Journal
SOLID STATE SCIENCES
Volume 146, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.solidstatesciences.2023.107340
Keywords
Chalcogenides; X-ray diffraction; Electronic structure; Thermoelectrics
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This article reports a new mixed transition metal containing quaternary chalcogenide, ScFeSb3S7, which shows semiconductor properties. The low thermal conductivity of the compound also suggests potential applications in thermal conduction.
Mixed transition metal chalcogenides are pursued for various semiconducting applications. Herein, we report a new mixed transition metal containing quaternary chalcogenide, ScFeSb3S7, which has been prepared by a high-temperature reaction of elements at 1173 K. A single-crystal X-ray diffraction study shows that the monoclinic ScFeSb3S7 structure (space group: C2/m) is disordered with a mixed Sc and Sb site. The lattice parameters of the structure are a = 12.439(5) & Aring;, b = 3.7938(13) & Aring;, c = 11.604(4) & Aring;, beta = 106.095(10)degrees, and Z = 2. The seven unique crystallographic sites of the structure are occupied, which include Fe1, Sb1, mixed Sc1/Sb2, and four S sites. Each of the Fe1 and Sc1/Sb2 atoms is coordinated with six neighboring sulfur atoms in an octahedral fashion, whereas the Sb1 atom occupies the center of a distorted square pyramidal geometry of the S atoms. The (Sc1/Sb2)S-6, FeS6, and SbS5 units are the primary building blocks of the ScFeSb3S7 structure. Both resistivity and optical absorption [E-g = 1.5(1) eV] studies confirm that the ScFeSb3S7 is a semiconductor. A thermal conductivity (k(tot)) study shows that the polycrystalline sample is a poor thermal conductor with an ultralow k(tot) value of similar to 0.30 W/mK at 773 K. DFT studies also indicate the semiconducting nature of the ScFeSb3S7. The COHP analyses suggest stronger bonding interactions between Sb and S than the Sc/Fe with the S atoms.
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