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

Deadline for manuscript submissions: closed (20 February 2024) | Viewed by 18638

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Prof. Dr. Bao-Tian Wang

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Guest Editor

Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China
Interests: actinides; superconductivity; thermoelectric; first-principles; neutron scattering; topological states
Special Issues, Collections and Topics in MDPI journals

Dr. Peng-Fei Liu

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Guest Editor

Institute of High Energy Physics, Chinese Academy of Science (CAS), Beijing 100049, China
Interests: thermoelectric; superconductivity; density functional theory; 2D materials

Special Issue Information

Dear Colleagues,

Thermoelectric materials, which could directly convert a temperature gradient into electrical energy, provide a promising solution for sustainable energy harvesting. The development of thermoelectric materials has recently gained tremendous attention in the fields of solid-state physics, chemistry, materials science, and engineering. Many strategies have been implemented to achieve a high-efficiency thermoelectric conversion efficiency, e.g., doping, defect, intercalation, band engineering, strain, nanostructures, and molecule junctions, which greatly promote further applications of thermoelectrics.

This Special Issue on “Materials Physics in Thermoelectric Materials” aims to provide a unique international forum for researchers working in thermoelectric materials to report their latest endeavors in advancing this field, including new pristine thermoelectric materials, strategies used to improve thermoelectric performance, theoretical understanding thermoelectrics, physical insights into engineering high-performance thermoelectrics, computational discovery of new thermoelectric materials, and so on.

Dr. Bao-Tian Wang
Dr. Peng-Fei Liu
Guest Editors

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Keywords

thermoelectrics
electronic transport
thermal transport
thermoelectric transport
band engineering
Seebeck effect
power factor
lattice thermal conductivity
lattice dynamics

Published Papers (11 papers)

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Research

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13 pages, 3188 KiB

Open AccessArticle

Wenzhou TE: A First-Principle-Calculated Thermoelectric Materials Database

by Ying Fang and Hezhu Shao

Materials 2024, 17(10), 2200; https://doi.org/10.3390/ma17102200 - 8 May 2024

Viewed by 187

Abstract

Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials’ databases has fundamentally expanded the choice of industries such as materials and energy. In the field of thermoelectric materials, the thermoelectric figure of merit (ZT) quantifies the performance of the material. From the viewpoint of calculations for vast materials, the ZT values are not easily obtained due to their computational complexity. Here, we show how to build a database of thermoelectric materials based on first-principle calculations for the electronic and heat transport of materials. Firstly, the initial structures are classified according to the values of bandgap and other basic properties using the clustering algorithm K-means in machine learning, and high-throughput first principle calculations are carried out for narrow-bandgap semiconductors which exhibit a potential thermoelectric application. The present framework of calculations mainly includes a deformation potential module, an electrical transport performance module, a mechanical and a thermodynamic properties module. We have also set up a search webpage for the calculated database of thermoelectric materials, providing search facilities and the ability to view the related physical properties of materials. Our work may inspire the construction of more computational databases of first-principle thermoelectric materials and accelerate research progress in the field of thermoelectrics. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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12 pages, 5098 KiB

Open AccessArticle

First-Principles Study of Doped CdX(X = Te, Se) Compounds: Enhancing Thermoelectric Properties

by Junfeng Jin, Fang Lv, Wei Cao and Ziyu Wang

Materials 2024, 17(8), 1797; https://doi.org/10.3390/ma17081797 - 14 Apr 2024

Viewed by 347

Abstract

Isovalent doping offers a method to enhance the thermoelectric properties of semiconductors, yet its influence on the phonon structure and propagation is often overlooked. Here, we take

C d X

(

X = T e, S e

) compounds as an [...] Read more.

Isovalent doping offers a method to enhance the thermoelectric properties of semiconductors, yet its influence on the phonon structure and propagation is often overlooked. Here, we take

C d X

(

X = T e, S e

) compounds as an example to study the role of isovalent doping in thermoelectrics by first-principles calculations in combination with the Boltzmann transport theory. The electronic and phononic properties of

C d_{8} S e_{8}

C d_{8} S e_{7} T e

C d_{8} T e_{8}

, and

{C d}_{8} {T e}_{7} S e

are compared. The results suggest that isovalent doping with

C d X

significantly improves the thermoelectric performance. Due to the similar properties of

S e

and

T e

atoms, the electronic properties remain unaffected. Moreover, doping enhances anharmonic phonon scattering, leading to a reduction in lattice thermal conductivity. Our results show that optimized p-type(n-type) ZT values can reach 3.13 (1.33) and 2.51 (1.21) for

{C d}_{8} {T e}_{7} S e

and

C d_{8} S e_{7} T e

at 900 K, respectively. This research illuminates the potential benefits of strategically employing isovalent doping to enhance the thermoelectric properties of

C d X

compounds. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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12 pages, 4037 KiB

Open AccessArticle

Enhanced Thermoelectric Properties of Nb-Doped Ti(FeCoNi)Sb Pseudo-Ternary Half-Heusler Alloys Prepared Using the Microwave Method

by Ruipeng Zhang, Jianbiao Kong, Yangbo Hou, Linghao Zhao, Junliang Zhu, Changcun Li and Degang Zhao

Materials 2023, 16(16), 5528; https://doi.org/10.3390/ma16165528 - 9 Aug 2023

Cited by 1 | Viewed by 807

Abstract

Pseudo-ternary half-Heusler thermoelectric materials, which are formed by filling the B sites of traditional ternary half-Heusler thermoelectric materials of ABX with equal atomic proportions of various elements, have attracted more and more attention due to their lower intrinsic lattice thermal conductivity. High-purity and relatively dense Ti_1−xNb_x(FeCoNi)Sb (x = 0, 0.01, 0.03, 0.05, 0.07 and 0.1) alloys were prepared via microwave synthesis combined with rapid hot-pressing sintering, and their thermoelectric properties are investigated in this work. The Seebeck coefficient was markedly increased via Nb substitution at Ti sites, which resulted in the optimized power factor of 1.45 μWcm⁻¹K⁻² for n-type Ti_0.93Nb_0.07(FeCoNi)Sb at 750 K. In addition, the lattice thermal conductivity was largely decreased due to the increase in phonon scattering caused by point defects, mass fluctuation and strain fluctuation introduced by Nb-doping. At 750 K, the lattice thermal conductivity of Ti_0.97Nb_0.03(FeCoNi)Sb is 2.37 Wm⁻¹K⁻¹, which is 55% and 23% lower than that of TiCoSb and Ti(FeCoNi)Sb, respectively. Compared with TiCoSb, the ZT of the Ti_1−xNb_x(FeCoNi)Sb samples were significantly increased. The average ZT values of the Nb-doped pseudo-ternary half-Heusler samples were dozens of times that of the TiCoSb prepared using the same process. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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17 pages, 3855 KiB

Open AccessArticle

Band Structure, Phonon Spectrum and Thermoelectric Properties of Ag₃CuS₂

by Dmitry Pshenay-Severin, Satya Narayan Guin, Petr Konstantinov, Sergey Novikov, Ekashmi Rathore, Kanishka Biswas and Alexander Burkov

Materials 2023, 16(3), 1130; https://doi.org/10.3390/ma16031130 - 28 Jan 2023

Cited by 2 | Viewed by 1833

Abstract

Sulfides and selenides of copper and silver have been intensively studied, particularly as potentially efficient thermoelectrics. Ag

_{3}

CuS

_{2}

(jalpaite) is a related material. However very little is known about its physical properties. It has been found that the compound undergoes several [...] Read more.

Sulfides and selenides of copper and silver have been intensively studied, particularly as potentially efficient thermoelectrics. Ag

_{3}

CuS

_{2}

(jalpaite) is a related material. However very little is known about its physical properties. It has been found that the compound undergoes several structural phase transitions, having the tetrahedral structural modification I4

_{1}

/amd at room temperature. In this work, its band structure, phonon spectrum and thermoelectric properties were studied theoretically and experimentally. Seebeck coefficient, electrical conductivity and thermal conductivity were measured in a broad temperature range from room temperature to 600 K. These are the first experimental data on transport properties of jalpaite. Ab initio calculations of the band structure and Seebeck coefficient were carried out taking into account energy dependence of the relaxation time typical for the scattering of charge carriers by phonons. The results of the calculations qualitatively agree with the experiment and yield large values of the Seebeck coefficient characteristic for lightly doped semiconductor. The influence of intrinsic defects (vacancies) on the transport properties was studied. It was shown that the formation of silver vacancies is the most probable and leads to an increase of hole concentration. Using the temperature dependent effective potential method, the phonon spectrum and thermal conductivity at room temperature were calculated. The measurements yield low lattice thermal conductivity value of 0.5 W/(m K) at 300 K, which is associated with the complex crystal structure of the material. The calculated room temperature values of the lattice thermal conductivity were also small (0.14–0.2 W/(m K)). Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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17 pages, 3942 KiB

Open AccessEditor’s ChoiceArticle

Effect of Ni Substitution on Thermoelectric Properties of Bulk β-Fe_1−xNi_xSi₂ (0 ≤ x ≤ 0.03)

by Sopheap Sam, Soma Odagawa, Hiroshi Nakatsugawa and Yoichi Okamoto

Materials 2023, 16(3), 927; https://doi.org/10.3390/ma16030927 - 18 Jan 2023

Cited by 3 | Viewed by 1924

Abstract

A thermoelectric generator, as a solid-state device, is considered a potential candidate for recovering waste heat directly as electrical energy without any moving parts. However, thermoelectric materials limit the application of thermoelectric devices due to their high costs. Therefore, in this work, we attempt to improve the thermoelectric properties of a low-cost material, iron silicide, by optimizing the Ni doping level. The influence of Ni substitution on the structure and electrical and thermoelectric characteristics of bulk β-Fe_xNi_1−xSi₂ (0 ≤ x ≤ 0.03) prepared by the conventional arc-melting method is investigated. The thermoelectric properties are reported over the temperature range of 80–800 K. At high temperatures, the Seebeck coefficients of Ni-substituted materials are higher and more uniform than that of the pristine material as a result of the reduced bipolar effect. The electrical resistivity decreases with increasing x owing to the increases in metallic ε-phase and carrier density. The ε-phase increases with Ni substitution, and solid solution limits of Ni in β-FeSi₂ can be lower than 1%. The highest power factor of 200 μWm⁻¹K⁻² at 600 K is obtained for x = 0.001, resulting in the enhanced ZT value of 0.019 at 600 K. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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13 pages, 5635 KiB

Open AccessEditor’s ChoiceArticle

Excellent Thermoelectric Performance of 2D CuMN₂ (M = Sb, Bi; N = S, Se) at Room Temperature

by Wenyu Fang, Yue Chen, Kuan Kuang and Mingkai Li

Materials 2022, 15(19), 6700; https://doi.org/10.3390/ma15196700 - 27 Sep 2022

Cited by 4 | Viewed by 1696

Abstract

2D copper-based semiconductors generally possess low lattice thermal conductivity due to their strong anharmonic scattering and quantum confinement effect, making them promising candidate materials in the field of high-performance thermoelectric devices. In this work, we proposed four 2D copper-based materials, namely CuSbS₂, CuSbSe₂, CuBiS₂, and CuBiSe₂. Based on the framework of density functional theory and Boltzmann transport equation, we revealed that the monolayers possess high stability and narrow band gaps of 0.57~1.10 eV. Moreover, the high carrier mobilities (10²~10³ cm²·V⁻¹·s⁻¹) of these monolayers lead to high conductivities (10⁶~10⁷ Ω⁻¹·m⁻¹) and high-power factors (18.04~47.34 mW/mK²). Besides, as the strong phonon-phonon anharmonic scattering, the monolayers also show ultra-low lattice thermal conductivities of 0.23~3.30 W/mK at 300 K. As results show, all the monolayers for both p-type and n-type simultaneously show high thermoelectric figure of merit (ZT) of about 0.91~1.53 at room temperature. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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20 pages, 4760 KiB

Open AccessArticle

An Electrical Contacts Study for Tetrahedrite-Based Thermoelectric Generators

by Rodrigo Coelho, Yassine De Abreu, Francisco Carvalho, Elsa Branco Lopes and António Pereira Gonçalves

Materials 2022, 15(19), 6698; https://doi.org/10.3390/ma15196698 - 27 Sep 2022

Cited by 1 | Viewed by 1817

Abstract

High electrical and thermal contact resistances can ruin a thermoelectric device’s performance, and thus, the use of effective diffusion barriers and optimization of joining methods are crucial to implement them. In this work, the use of carbon as a Cu₁₁Mn₁Sb₄S₁₃ tetrahedrite diffusion barrier, and the effectiveness of different fixation techniques for the preparation of tetrahedrite/copper electrical contacts were investigated. Contacts were prepared using as jointing materials Ni and Ag conductive paints and resins, and a Zn-5wt% Al solder. Manual, cold- and hot-pressing fixation techniques were explored. The contact resistance was measured using a custom-made system based on the three points pulsed-current method. The legs interfaces (Cu/graphite/tetrahedrite) were investigated by optical and scanning electron microscopies, complemented with energy-dispersive X-ray spectroscopy, and X-ray diffraction. No interfacial phases were formed between the graphite and the tetrahedrite or Cu, pointing to graphite as a good diffusion barrier. Ag water-based paint was the best jointing material, but the use of hot pressing without jointing materials proves to be the most reliable technique, presenting the lowest contact resistance values. Computer simulations using the COMSOL software were performed to complement this study, indicating that high contact resistances strongly reduce the power output of thermoelectric devices. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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11 pages, 4460 KiB

Open AccessEditor’s ChoiceArticle

Microstructure Evolution in Plastic Deformed Bismuth Telluride for the Enhancement of Thermoelectric Properties

by Haishan Shen, In-Yea Kim, Jea-Hong Lim, Hong-Baek Cho and Yong-Ho Choa

Materials 2022, 15(12), 4204; https://doi.org/10.3390/ma15124204 - 14 Jun 2022

Cited by 3 | Viewed by 1709

Abstract

Thermoelectric generators are solid-state energy-converting devices that are promising alternative energy sources. However, during the fabrication of these devices, many waste scraps that are not eco-friendly and with high material cost are produced. In this work, a simple powder processing technology is applied to prepare n-type Bi₂Te₃ pellets by cold pressing (high pressure at room temperature) and annealing the treatment with a canning package to recycle waste scraps. High-pressure cold pressing causes the plastic deformation of densely packed pellets. Then, the thermoelectric properties of pellets are improved through high-temperature annealing (500

^{\circ}

C) without phase separation. This enhancement occurs because tellurium cannot escape from the canning package. In addition, high-temperature annealing induces rapid grain growth and rearrangement, resulting in a porous structure. Electrical conductivity is increased by abnormal grain growth, whereas thermal conductivity is decreased by the porous structure with phonon scattering. Owing to the low thermal conductivity and satisfactory electrical conductivity, the highest ZT value (i.e., 1.0) is obtained by the samples annealed at 500

^{\circ}

C. Hence, the proposed method is suitable for a cost-effective and environmentally friendly way. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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13 pages, 5838 KiB

Open AccessArticle

Strain-Enhanced Thermoelectric Performance in GeS₂ Monolayer

by Xinying Ruan, Rui Xiong, Zhou Cui, Cuilian Wen, Jiang-Jiang Ma, Bao-Tian Wang and Baisheng Sa

Materials 2022, 15(11), 4016; https://doi.org/10.3390/ma15114016 - 6 Jun 2022

Cited by 4 | Viewed by 2162

Abstract

Strain engineering has attracted extensive attention as a valid method to tune the physical and chemical properties of two-dimensional (2D) materials. Here, based on first-principles calculations and by solving the semi-classical Boltzmann transport equation, we reveal that the tensile strain can efficiently enhance the thermoelectric properties of the GeS₂ monolayer. It is highlighted that the GeS₂ monolayer has a suitable band gap of 1.50 eV to overcome the bipolar conduction effects in materials and can even maintain high stability under a 6% tensile strain. Interestingly, the band degeneracy in the GeS₂ monolayer can be effectually regulated through strain, thus improving the power factor. Moreover, the lattice thermal conductivity can be reduced from 3.89 to 0.48 W/mK at room temperature under 6% strain. More importantly, the optimal ZT value for the GeS₂ monolayer under 6% strain can reach 0.74 at room temperature and 0.92 at 700 K, which is twice its strain-free form. Our findings provide an exciting insight into regulating the thermoelectric performance of the GeS₂ monolayer by strain engineering. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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11 pages, 2973 KiB

Open AccessEditor’s ChoiceArticle

Monolayer SnI₂: An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity

by Qing-Yu Xie, Peng-Fei Liu, Jiang-Jiang Ma, Fang-Guang Kuang, Kai-Wang Zhang and Bao-Tian Wang

Materials 2022, 15(9), 3147; https://doi.org/10.3390/ma15093147 - 26 Apr 2022

Cited by 12 | Viewed by 2479

Abstract

Using density functional theory and semiclassical Boltzmann transport equation, the lattice thermal conductivity and electronic transport performance of monolayer SnI₂ were systematically investigated. The results show that its room temperature lattice thermal conductivities along the zigzag and armchair directions are as low as 0.33 and 0.19 W/mK, respectively. This is attributed to the strong anharmonicity, softened acoustic modes, and weak bonding interactions. Such values of the lattice thermal conductivity are lower than those of other famous two-dimensional thermoelectric materials such as MoO₃, SnSe, and KAgSe. The two quasi-degenerate band valleys for the valence band maximum make it a p-type thermoelectric material. Due to its ultralow lattice thermal conductivities, coupled with an ultrahigh Seebeck coefficient, monolayer SnI₂ possesses an ultrahigh figure of merits at 800 K, approaching 4.01 and 3.34 along the armchair and zigzag directions, respectively. The results indicate that monolayer SnI₂ is a promising low-dimensional thermoelectric system, and would stimulate further theoretical and experimental investigations of metal halides as thermoelectric materials. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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Review

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25 pages, 63751 KiB

Open AccessEditor’s ChoiceReview

Copper-Based Diamond-like Thermoelectric Compounds: Looking Back and Stepping Forward

by Wenying Wang, Lin Bo, Junliang Zhu and Degang Zhao

Materials 2023, 16(9), 3512; https://doi.org/10.3390/ma16093512 - 3 May 2023

Cited by 2 | Viewed by 1951

Abstract

The research on thermoelectric (TE) materials has a long history. Holding the advantages of high elemental abundance, lead-free and easily tunable transport properties, copper-based diamond-like (CBDL) thermoelectric compounds have attracted extensive attention from the thermoelectric community. The CBDL compounds contain a large number of representative candidates for thermoelectric applications, such as CuInGa₂, Cu₂GeSe₃, Cu₃SbSe₄, Cu₁₂SbSe₁₃, etc. In this study, the structure characteristics and TE performances of typical CBDLs were briefly summarized. Several common synthesis technologies and effective strategies to improve the thermoelectric performances of CBDL compounds were introduced. In addition, the latest developments in thermoelectric devices based on CBDL compounds were discussed. Further developments and prospects for exploring high-performance copper-based diamond-like thermoelectric materials and devices were also presented at the end. Full article

(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)

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