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Journal ArticleDOI

Synthesis, Crystal and Electronic Structures, and Thermoelectric Properties of the Novel Cluster Compound Ag3In2Mo15Se19

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TLDR
In this article, a compound Ag3In2Mo15Se19 was synthesized by solid-state reaction in a sealed molybdenum crucible at 1300 °C.
Abstract
Polycrystalline samples and single crystals of the new compound Ag3In2Mo15Se19 were synthesized by solid-state reaction in a sealed molybdenum crucible at 1300 °C. Its crystal structure (space group R3c, a = 9.9755(1) A, c = 57.2943(9) A, and Z = 6) was determined from single-crystal X-ray diffraction data and constitutes an Ag-filled variant of the In2Mo15Se19 structure-type containing octahedral Mo6 and bioctahedral Mo9 clusters in a 1:1 ratio. The increase of the cationic charge transfer due to the Ag insertion induces a modification of the Mo–Mo distances within the Mo clusters that is discussed with regard to the electronic structure. Transport properties were measured in a broad temperature range (2–1000 K) to assess the thermoelectric potential of this compound. The transport data indicate an electrical conduction dominated by electrons below 25 K and by holes above this temperature. The metallic character of the transport properties in this material is consistent with electronic band structure ca...

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Journal ArticleDOI

Assessment of the thermoelectric performance of polycrystalline p-type SnSe

TL;DR: In this article, the authors evaluated the thermoelectric performance of polycrystalline p-type SnSe, a material in which unprecedented values of the thermoclectric figure of merit ZT have been recently discovered in single crystals.
Journal ArticleDOI

Studies on thermoelectric figure of merit of Na-doped p-type polycrystalline SnSe

TL;DR: In this article, a room temperature carrier concentration of ∼2.7 × 1019 cm−3 was obtained in 2 atm% Na-doped SnSe samples with the highest power factor obtained in 1.5 atm % Na doping.
Journal ArticleDOI

From crystal to glass-like thermal conductivity in crystalline minerals

TL;DR: The mechanism in which glass-like thermal conductivity emerges in tetrahedrites, a family of natural minerals extensively studied in geology and, more recently, in thermoelectricity, is unveiled.
Journal ArticleDOI

Ultralow Lattice Thermal Conductivity and Enhanced Thermoelectric Performance in SnTe:Ga Materials

TL;DR: In this paper, it was shown that Ga-doping in SnTe may lower the lattice thermal conduction slightly below the theoretical amorphous minimum at high temperature. But this effect was not justified by the spontaneous formation of nanoprecipitates as GaTe.
Journal ArticleDOI

Crystal structure, electronic band structure and high-temperature thermoelectric properties of Te-substituted tetrahedrites Cu12Sb4−xTexS13 (0.5 ≤ x ≤ 2.0)

TL;DR: In this article, the tetrahedrite phase Cu12Sb4−xTexS13 with nominal compositions 0.5 ≤ x ≤ 2.0 were synthesized by two different synthesis routes: from precursors and from direct melting of elements.
References
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Journal ArticleDOI

SIR97: a new tool for crystal structure determination and refinement

TL;DR: SIR97 is the integration of two programs, SIR92 and CAOS, the first devoted to the solution of crystal structures by direct methods, the second to refinement via least-squares–Fourier procedures.
Journal ArticleDOI

Improved tetrahedron method for Brillouin-zone integrations

TL;DR: In this article, the tetrahedron method was used for Brillouin-zone integrations and a translational grid of k points and tetrahedral elements was proposed to obtain results for insulators identical to those obtained with special-point methods with the same number of points.
Journal ArticleDOI

Linear methods in band theory

TL;DR: In this article, the authors proposed a method to improve our understanding of the behavior of real solids by using calculations of the electronic structure of real molecules and solids in order to improve the search for new and better materials.
BookDOI

CRC Handbook of Thermoelectrics

TL;DR: In this article, Rowe et al. proposed a method for reducing the thermal conductivity of a thermoelectric generator by reducing the carrier concentration of the generator, which was shown to improve the generator's performance.
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