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Crystals
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Research on Thermoelectric Materials: Waste Heat into Renewable Energy
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Research on Thermoelectric Materials: Waste Heat into Renewable Energy

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (20 June 2024) | Viewed by 4601

Special Issue Editors

Dr. Jianbao Zhao

E-Mail Website
Guest Editor
Canadian Light Source, University of Saskatchewan, Saskatoon, SK S7N 2V3, Canada
Interests: thermoelectric materials; high-pressure techniques; maximum entropy method (MEM); infrared absorption and reflectivity techniques; powder X-ray diffraction technique; DFT calculations
Dr. Raphaël P. Hermann

E-Mail Website
Guest Editor
Oak Ridge National Laboratory, Materials Science and Technology Division, Oak Ridge, TN, USA
Interests: materials physics; thermoelectric materials; lattice dynamics; thermal transport; electronic and magnetic relaxation phenomena; phase change materials; magnetocaloric; materials for inelastic X-ray scattering optics
Special Issues, Collections and Topics in MDPI journals
Dr. Yu-Chih Tseng

E-Mail Website
Guest Editor
CanmetMATERIALS, Natural Resources Canada, Hamilton, ON, Canada
Interests: thermoelectric; thermoelectric materials; nanomaterials; alloys and compounds; semiconductors

Special Issue Information

Dear Colleagues,

This Special Issue "Research on Thermoelectric Materials: Waste Heat into Renewable Energy" focuses on recent advancements in the study of thermoelectric materials. It covers a wide range of topics related to thermoelectric materials, including theoretical examinations of thermoelectric materials, the development of new materials with enhanced thermoelectric properties, and the use of nanostructured materials to improve efficiency. Some of the key themes discussed in this Special Issue include the optimization of thermoelectric properties, such as electrical conductivity, thermal conductivity, and the Seebeck coefficient. The Special Issue provides a comprehensive overview of the current state of research on thermoelectric materials. It highlights some of the exciting developments in this field, including the development of new materials with enhanced thermoelectric properties, the use of nanostructured materials to improve efficiency, and the optimization of thermoelectric properties. Articles in this Special Issue will be of interest to researchers and engineers working in the field of thermoelectric materials.

Dr. Jianbao Zhao
Dr. Raphaël P. Hermann
Dr. Yu-Chih Tseng
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • thermoelectric materials 
  • electrical conductivity
  • thermal conductivity
  • Seebeck coefficient 
  • nanostructured materials 
  • efficiency optimization

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Published Papers (3 papers)

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Research

15 pages, 3621 KiB  
Article
Completing the Ba–As Compositional Space: Synthesis and Characterization of Three New Binary Zintl Arsenides, Ba3As4, Ba5As4, and Ba16As11
by Spencer R. Watts, Lindsey M. Wingate, Svilen Bobev and Sviatoslav Baranets
Crystals 2024, 14(6), 570; https://doi.org/10.3390/cryst14060570 - 20 Jun 2024
Cited by 1 | Viewed by 1523
Abstract
Three novel binary barium arsenides, Ba3As4, Ba5As4, and Ba16As11, were synthesized and their crystal and electronic structures were investigated. Structural data collected via the single-crystal X-ray diffraction method indicate that the [...] Read more.
Three novel binary barium arsenides, Ba3As4, Ba5As4, and Ba16As11, were synthesized and their crystal and electronic structures were investigated. Structural data collected via the single-crystal X-ray diffraction method indicate that the anionic substructures of all three novel compounds are composed of structural motifs based on the homoatomic As–As contacts, with [As2]4− dimers found in Ba5As4 and Ba16As11, and an [As4]6− tetramer found in Ba3As4. Ba3As4 and Ba5As4 crystallize in the orthorhombic crystal system—with the non-centrosymmetric space group Fdd2 (a = 15.3680(20) Å, b = 18.7550(30) Å, c = 6.2816(10) Å) for the former, and the centrosymmetric space group Cmce (a = 16.8820(30) Å, b = 8.5391(16) Å, and c = 8.6127(16) Å) for the latter—adopting Eu3As4 and Eu5As4 structure types, respectively. The heavily disordered Ba16As11 structure was solved in the tetragonal crystal system with the space group P4¯21m (a = 12.8944(12) Å and c = 11.8141(17) Å). The Zintl concept can be applied to each of these materials as follows: Ba3As4 = (Ba2+)3[As4]6−, Ba5As4 = (Ba2+)5(As3−)2[As2]4−, and 2 × Ba16As11 = (Ba2+)32(As3−) ≈ 20[As2]4− ≈ 1, pointing to the charge-balanced nature of these compounds. Electronic structure calculations indicate narrow bandgap semiconducting behavior, with calculated bandgaps of 0.47 eV for Ba3As4, 0.34 eV for Ba5As4, and 0.33 eV for Ba16As11. Full article
(This article belongs to the Special Issue Research on Thermoelectric Materials: Waste Heat into Renewable Energy)
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16 pages, 13284 KiB  
Article
Screening of Complex Layered Chalcogenide Structures as High-Performance Thermoelectrics by High-Throughput Calculations
by Jing Tian, Weiliang Ma, Manuela Carenzi, Pascal Boulet and Marie-Christine Record
Crystals 2024, 14(5), 403; https://doi.org/10.3390/cryst14050403 - 26 Apr 2024
Viewed by 1002
Abstract
Thermoelectric materials have drawn much attention over the last two decades due to the increase in global energy demand. However, designing efficient thermoelectrics reveals itself as a tough task for their properties (Seebeck coefficient, electrical conductivity, thermal conductivity) are mutually opposed. Hence, most [...] Read more.
Thermoelectric materials have drawn much attention over the last two decades due to the increase in global energy demand. However, designing efficient thermoelectrics reveals itself as a tough task for their properties (Seebeck coefficient, electrical conductivity, thermal conductivity) are mutually opposed. Hence, most recently, new design approaches have appeared, among which high-throughput methods have been implemented either experimentally or computationally. In this work, a high-throughput computer program has been designed to generate over 4000 structures based on a small set of complex layered chalcogenide compounds taken from the mAIVBVI nA2VB3VI homologous series, where AIV is Ge, AV is Sb and BVI is Te. The computer-generated structures have been investigated using density-functional theory methods, and the electronic and transport properties have been calculated. It has been found, using the quantum theory of atoms in molecules and crystals, that a wide variety of bond types constitutes the bonding network of the structures. All the structures are found to have negative formation energies. Among the obtained final structures, 43 are found with a wide band gap energy (>0.25 eV), 358 with semi-conductor/metal characteristics, and 731 with metallic characteristics. The transport properties calculations, using the Boltzmann equation, reveal that two p-type and 86 n-type structures are potentially promising compounds for thermoelectric applications. Full article
(This article belongs to the Special Issue Research on Thermoelectric Materials: Waste Heat into Renewable Energy)
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12 pages, 1136 KiB  
Article
High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications
by Kaja Bilińska and Maciej J. Winiarski
Crystals 2023, 13(9), 1378; https://doi.org/10.3390/cryst13091378 - 17 Sep 2023
Cited by 3 | Viewed by 1633
Abstract
As a result of the high-throughput ab initiocalculations, the set of 34 stable and novel half-Heusler phases was revealed. The electronic structure and the elastic, transport, and thermoelectric properties of these systems were carefully investigated, providing some promising candidates for thermoelectric materials. The [...] Read more.
As a result of the high-throughput ab initiocalculations, the set of 34 stable and novel half-Heusler phases was revealed. The electronic structure and the elastic, transport, and thermoelectric properties of these systems were carefully investigated, providing some promising candidates for thermoelectric materials. The complementary nature of the research is enhanced by the deformation potential theory applied for the relaxation time of carriers (for power factor, PF) and the Slack formula for the lattice thermal conductivity (for figure of merit, ZT). Moreover, two exchange-correlation parametrizations were used (GGA and MBJGGA), and a complete investigation was provided for both p- and n-type carriers. The distribution of the maximum PF and ZT for optimal doping at 300 K in all systems was disclosed. Some chemical trends in electronic and transport properties were discussed. The results suggest TaFeAs, TaFeSb, VFeAs, and TiRuAs as potentially valuable thermoelectric materials. TaFeAs revealed the highest values of both PF and ZT at 300 K (PFp = 1.67 mW/K2m, ZTp = 0.024, PFn = 2.01 mW/K2m, and ZTp = 0.025). The findings presented in this work encourage further studies on the novel phases, TaFeAs in particular. Full article
(This article belongs to the Special Issue Research on Thermoelectric Materials: Waste Heat into Renewable Energy)
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