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Recent Advances in Thermoelectricity: Materials Processing, Characterization and Modelling

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A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Advanced Materials Characterization".

Deadline for manuscript submissions: closed (20 June 2023) | Viewed by 6919

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Prof. Dr. Pascal Boulet

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Guest Editor

Department of Chemistry, Aix-Marseille University, 13013 Marseille, France
Interests: thermoelectricity; bonding in materials; structure–properties relationships
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Marie-Christine Record

E-Mail Website
Co-Guest Editor

Faculty of Sciences, Aix Marseille Univ, CNRS, IM2NP, F-13013 Marseille, France
Interests: materials for energy; thermoelectrics; structure-properties relationships; density funstional theory calculations; quantum theory in atoms and molecules; phase stability; phase equilibria; chalcogenides
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Special Issue Information

Dear Colleagues,

Advances in functional materials are decisive in addressing current challenges for energy conversion. As thermoelectricity allows for the conversion of heat to electricity, and vice versa, it could play a significant role in the future of energy harvesting. Thermoelectric materials have been extensively investigated these last few decades; however, the use of thermoelectricity on a widespread scale still necessitates more research efforts, in particular on the understanding of the relationships between materials’ structures and properties.

We are delighted to devote an issue to the recent advances made in thermoelectricity that help to deepen our understanding of these materials. This Special Issue gathers articles addressing recent achievements in thermoelectric materials, bulk, nanostructured and low-dimensional ones, investigated by either modeling or experimental approaches.

Full papers, short communications, and reviews are all welcome.

Prof. Dr. Pascal Boulet
Prof. Dr. Marie-Christine Record
Guest Editors

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

Thermoelectricity
Organic and inorganic materials
Bulk and low-dimensional materials
Structure–properties relationships
Materials processing and characterization
Modeling

Published Papers (3 papers)

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Research

15 pages, 4517 KiB

Open AccessEditor’s ChoiceArticle

Investigation of PbSnTeSe High-Entropy Thermoelectric Alloy: A DFT Approach

by Ming Xia, Marie-Christine Record and Pascal Boulet

Materials 2023, 16(1), 235; https://0-doi-org.brum.beds.ac.uk/10.3390/ma16010235 - 27 Dec 2022

Cited by 2 | Viewed by 2534

Abstract

Thermoelectric materials have attracted extensive attention because they can directly convert waste heat into electric energy. As a brand-new method of alloying, high-entropy alloys (HEAs) have attracted much attention in the fields of materials science and engineering. Recent researches have found that HEAs could be potentially good thermoelectric (TE) materials. In this study, special quasi-random structures (SQS) of PbSnTeSe high-entropy alloys consisting of 64 atoms have been generated. The thermoelectric transport properties of the highest-entropy PbSnTeSe-optimized structure were investigated by combining calculations from first-principles density-functional theory and on-the-fly machine learning with the semiclassical Boltzmann transport theory and Green–Kubo theory. The results demonstrate that PbSnTeSe HEA has a very low lattice thermal conductivity. The electrical conductivity, thermal electronic conductivity and Seebeck coefficient have been evaluated for both n-type and p-type doping. N-type PbSnTeSe exhibits better power factor (PF = S²σ) than p-type PbSnTeSe because of larger electrical conductivity for n-type doping. Despite high electrical thermal conductivities, the calculated ZT are satisfactory. The maximum ZT (about 1.1) is found at 500 K for n-type doping. These results confirm that PbSnTeSe HEA is a promising thermoelectric material. Full article

(This article belongs to the Special Issue Recent Advances in Thermoelectricity: Materials Processing, Characterization and Modelling)

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14 pages, 5020 KiB

Open AccessArticle

Regularities of Structure Formation in 30 mm Rods of Thermoelectric Material during Hot Extrusion

by Mikhail G. Lavrentev, Vladimir T. Bublik, Filipp O. Milovich, Viktoriya P. Panchenko, Yuri N. Parkhomenko, Anatoly I. Prostomolotov, Nataliya Yu. Tabachkova, Nataliya A. Verezub, Mikhail V. Voronov and Ivan Yu. Yarkov

Materials 2021, 14(22), 7059; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14227059 - 21 Nov 2021

Viewed by 1395

Abstract

In this study, Ingots of (Bi, Sb)₂Te₃ thermoelectric material with p-type conductivity have been obtained by hot extrusion. The main regularities of hot extrusion of 30 mm rods have been analyzed with the aid of a mathematical simulation on the basis of the joint use of elastic-plastic body approximations. The phase composition, texture and microstructure of the (Bi, Sb)₂Te₃ solid solutions have been studied using X-ray diffraction and scanning electron microscopy. The thermoelectric properties have been studied using the Harman method. We show that extrusion through a 30 mm diameter die produces a homogeneous strain. The extruded specimens exhibit a fine-grained structure and a clear axial texture in which the cleavage planes are parallel to the extrusion axis. The quantity of defects in the grains of the (Bi, Sb)₂Te₃ thermoelectric material decreases with an increase in the extrusion rate. An increase in the extrusion temperature leads to a decrease in the Seebeck coefficient and an increase in the electrical conductivity. The specimens extruded at 450 °C and a 0.5 mm/min extrusion rate have the highest thermoelectric figure of merit (Z = 3.2 × 10⁻³ K⁻¹). Full article

(This article belongs to the Special Issue Recent Advances in Thermoelectricity: Materials Processing, Characterization and Modelling)

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17 pages, 17228 KiB

Open AccessArticle

Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi₂Te₃) System Compounds

by Weiliang Ma, Marie-Christine Record, Jing Tian and Pascal Boulet

Materials 2021, 14(15), 4086; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14154086 - 22 Jul 2021

Cited by 8 | Viewed by 2375

Abstract

Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi

_{2}

_{3}

) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band [...] Read more.

Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi

_{2}

_{3}

) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi

_{2}

_{3}

, PbBi

_{2}

_{4}

, PbBi

_{4}

_{7}

and Pb

_{2}

_{2}

_{5}

. All the fully relaxed Bi

_{2}

_{3}

, PbBi

_{2}

_{4}

, PbBi

_{4}

_{7}

and Pb

_{2}

_{2}

_{5}

compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for p-type Bi

_{2}

_{3}

, PbBi

_{2}

_{4}

, PbBi

_{4}

_{7}

and Pb

_{2}

_{2}

_{5}

, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi

_{2}

_{3}

and PbBi

_{2}

_{4}

. This study shows that the TE performance of the n(PbTe)-m(Bi

_{2}

_{3}

) compounds is modified under strains. Full article

(This article belongs to the Special Issue Recent Advances in Thermoelectricity: Materials Processing, Characterization and Modelling)

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