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High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites

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TLDR
In this article, the authors report dimensionless thermoelectric properties of tetrahedrites, the most widespread sulfosalts on Earth, and further show that the natural mineral itself can be used directly as an inexpensive source of energy.
Abstract
Thermoelectric materials can convert waste heat into electricity, potentially improving the effi ciency of energy usage in both industry and everyday life. Unfortunately, known good thermoelectric materials often are comprised of elements that are in low abundance and require careful doping and complex synthesis procedures. Here, we report dimensionless thermoelectric fi gure of merit near unity in compounds of the form Cu 12 − x M x Sb 4 S 13 , where M is a transition metal such as Zn or Fe, for wide ranges of x . The compounds investigated here span the range of compositions of the natural mineral family of tetrahedrites, the most widespread sulfosalts on Earth, and we further show that the natural mineral itself can be used directly as an inexpensive source thermoelectric material. Thermoelectrics comprised of earth-abundant elements will pave the way to many new, low cost thermoelectric energy generation opportunities.

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Journal ArticleDOI

Ba5Cu8In2S12: a quaternary semiconductor with a unique 3D copper-rich framework and ultralow thermal conductivity

TL;DR: A novel quaternary sulfide, Ba5Cu8In2S12, has been successfully synthesized via a high-temperature solid-state reaction, which contains Cu8S10S4/2 clusters as basic building blocks to generate a 3D copper-rich framework, where the Ba2+ cations reside.
Journal ArticleDOI

Chemical Modification and Energetically Favorable Atomic Disorder of a Layered Thermoelectric Material TmCuTe2 Leading to High Performance

TL;DR: Theoretical studies uncover the electronic structure modifications from the metallic Cu2 Te to the narrow gap semiconductor TmCuTe2 that lead to such a remarkable performance enhancement.
Journal ArticleDOI

Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): a first principle study

TL;DR: In this article, the electronic structure and thermoelectric properties of marcasite (m) and synthetic pyrite (p) phases of FeX2 (X = Se, Te) have been investigated using first principles density functional theory and Boltzmann transport equation.
Journal ArticleDOI

High thermoelectric performance of tellurium doped paracostibite

TL;DR: In this paper, an integrated method based on high throughput DFT computations validated with experiments that has allowed to identify tellurium on antimony sites as a much more effective dopant than the formerly used nickel on cobalt sites.
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BaCu2Se2 based compounds as promising thermoelectric materials.

TL;DR: By Na doping at the Ba site, the electrical conductivity can be increased by 2 orders of magnitude, and the power factor can reach 8.2 μW cm(-1) K(-2) at 773 K, which is the highest value reported in this family to date.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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From ultrasoft pseudopotentials to the projector augmented-wave method

TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI

Ab initio molecular dynamics for liquid metals.

TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
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Thin-film thermoelectric devices with high room-temperature figures of merit

TL;DR: Th thin-film thermoelectric materials are reported that demonstrate a significant enhancement in ZT at 300 K, compared to state-of-the-art bulk Bi2Te3 alloys, and the combination of performance, power density and speed achieved in these materials will lead to diverse technological applications.
Journal ArticleDOI

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys

TL;DR: Electrical transport measurements, coupled with microstructure studies and modeling, show that the ZT improvement is the result of low thermal conductivity caused by the increased phonon scattering by grain boundaries and defects, which makes these materials useful for cooling and power generation.
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