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Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity

Shipeng Bi Orcid Logo, Chris Savory Orcid Logo, Alexander G. Squires, Dan Han, Kieran B. Spooner, David O. Scanlon Orcid Logo

Journal of Materials Chemistry A, Volume: 13, Issue: 41, Pages: 35507 - 35520

Swansea University Author: Chris Savory Orcid Logo

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DOI (Published version): 10.1039/d5ta05523g

Abstract

Layered mixed-anion oxides are considered potential candidates for thermoelectric materials because they typically possess the advantages of oxides (high-temperature stability, low toxicity, and the use of cost-effective elements) and layered mixed-anion compounds (strong phonon anharmonicity and bo...

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Published in: Journal of Materials Chemistry A
ISSN: 2050-7488 2050-7496
Published: Royal Society of Chemistry (RSC) 2025
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URI: https://cronfa.swan.ac.uk/Record/cronfa70805
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In this paper, we predicted the thermoelectric performance of environmentally friendly layered mixed-anion oxides Bi2MO4Cl (M = Y, La, and Bi) using density functional theory (DFT) calculations. The results show that Bi3O4Cl and Bi2LaO4Cl exhibit ultra-low average lattice thermal conductivities of less than 0.3 W m&#x2212;1 K&#x2212;1 at 1000 K, which are attributed to the combined effects of heavy atoms, weak ionic bonding, strong phonon anharmonicity, and low structural symmetry. In addition, the weak ionic bonding significantly inhibits out-of-plane heat transfer, resulting in the lattice thermal conductivity in the out-of-plane direction being the lowest compared to other directions. As a result, under dopable conditions, the predicted p-type maximum average ZT of Bi3O4Cl reaches 2.20 at 1000 K, which is superior to the thermoelectric performance of currently known environmentally friendly thermoelectric materials, and the predicted p-type maximum ZT of Bi2LaO4Cl is over 4 in the out-of-plane direction. These results illustrate the potential for the excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi), and also highlight the application potential of layered mixed-anion compounds in achieving low lattice thermal conductivity and enhancing thermoelectric performance.</abstract><type>Journal Article</type><journal>Journal of Materials Chemistry A</journal><volume>13</volume><journalNumber>41</journalNumber><paginationStart>35507</paginationStart><paginationEnd>35520</paginationEnd><publisher>Royal Society of Chemistry (RSC)</publisher><placeOfPublication/><isbnPrint/><isbnElectronic/><issnPrint>2050-7488</issnPrint><issnElectronic>2050-7496</issnElectronic><keywords/><publishedDay>7</publishedDay><publishedMonth>11</publishedMonth><publishedYear>2025</publishedYear><publishedDate>2025-11-07</publishedDate><doi>10.1039/d5ta05523g</doi><url/><notes/><college>COLLEGE NANME</college><department>Engineering and Applied Sciences School</department><CollegeCode>COLLEGE CODE</CollegeCode><DepartmentCode>EAAS</DepartmentCode><institution>Swansea University</institution><apcterm>Another institution paid the OA fee</apcterm><funders>DOS acknowledges support from the European Research Council, ERC (grant no. 758345). The computations done in this work were performed using the University of Birmingham's BlueBEAR HPC service, the Baskerville Tier 2 HPC service (https://www.baskerville.ac.UK/; funded by the EPSRC and UKRI through the World Class Labs scheme (EP/T022221/1) and the Digital Research Infrastructure programme (EP/W032244/1)), and the Sulis Tier 2 HPC platform hosted by the Scientific Computing Research Technology Platform at the University of Warwick (funded by EPSRC Grant EP/T022108/1 and the HPC Midlands + consortium). Through membership of the UK's HEC Materials Chemistry Consortium, which was funded by the UK Engineering and Physical Sciences Research Council (EPSRC; EP/L000202, EP/R029431, EP/T022213), this work also used ARCHER2 UK National Supercomputing Services. 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spelling 2025-10-31T13:59:28.0901828 v2 70805 2025-10-31 Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity 1951890f7d79de7d173a378c5dc17bca 0000-0002-9052-7484 Chris Savory Chris Savory true false 2025-10-31 EAAS Layered mixed-anion oxides are considered potential candidates for thermoelectric materials because they typically possess the advantages of oxides (high-temperature stability, low toxicity, and the use of cost-effective elements) and layered mixed-anion compounds (strong phonon anharmonicity and bonding heterogeneity). In this paper, we predicted the thermoelectric performance of environmentally friendly layered mixed-anion oxides Bi2MO4Cl (M = Y, La, and Bi) using density functional theory (DFT) calculations. The results show that Bi3O4Cl and Bi2LaO4Cl exhibit ultra-low average lattice thermal conductivities of less than 0.3 W m−1 K−1 at 1000 K, which are attributed to the combined effects of heavy atoms, weak ionic bonding, strong phonon anharmonicity, and low structural symmetry. In addition, the weak ionic bonding significantly inhibits out-of-plane heat transfer, resulting in the lattice thermal conductivity in the out-of-plane direction being the lowest compared to other directions. As a result, under dopable conditions, the predicted p-type maximum average ZT of Bi3O4Cl reaches 2.20 at 1000 K, which is superior to the thermoelectric performance of currently known environmentally friendly thermoelectric materials, and the predicted p-type maximum ZT of Bi2LaO4Cl is over 4 in the out-of-plane direction. These results illustrate the potential for the excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi), and also highlight the application potential of layered mixed-anion compounds in achieving low lattice thermal conductivity and enhancing thermoelectric performance. Journal Article Journal of Materials Chemistry A 13 41 35507 35520 Royal Society of Chemistry (RSC) 2050-7488 2050-7496 7 11 2025 2025-11-07 10.1039/d5ta05523g COLLEGE NANME Engineering and Applied Sciences School COLLEGE CODE EAAS Swansea University Another institution paid the OA fee DOS acknowledges support from the European Research Council, ERC (grant no. 758345). The computations done in this work were performed using the University of Birmingham's BlueBEAR HPC service, the Baskerville Tier 2 HPC service (https://www.baskerville.ac.UK/; funded by the EPSRC and UKRI through the World Class Labs scheme (EP/T022221/1) and the Digital Research Infrastructure programme (EP/W032244/1)), and the Sulis Tier 2 HPC platform hosted by the Scientific Computing Research Technology Platform at the University of Warwick (funded by EPSRC Grant EP/T022108/1 and the HPC Midlands + consortium). Through membership of the UK's HEC Materials Chemistry Consortium, which was funded by the UK Engineering and Physical Sciences Research Council (EPSRC; EP/L000202, EP/R029431, EP/T022213), this work also used ARCHER2 UK National Supercomputing Services. The authors are also grateful to the UK Materials and Molecular Modelling Hub for computational resources, which was partially funded by EPSRC (EP/T022213/1, EP/W032260/1 and EP/P020194/1). 2025-10-31T13:59:28.0901828 2025-10-31T13:43:44.2964197 Faculty of Science and Engineering School of Engineering and Applied Sciences - Chemistry Shipeng Bi 0009-0005-8624-4309 1 Chris Savory 0000-0002-9052-7484 2 Alexander G. Squires 3 Dan Han 4 Kieran B. Spooner 5 David O. Scanlon 0000-0001-9174-8601 6 70805__35524__ae0ec5756c984595ab4f5949d1681689.pdf 70805.VOR.pdf 2025-10-31T13:55:26.8321423 Output 4186639 application/pdf Version of Record true This Open Access Article is licensed under a Creative Commons Attribution 3.0 Unported Licence. true eng http://creativecommons.org/licenses/by/3.0/
title Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
spellingShingle Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
Chris Savory
title_short Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
title_full Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
title_fullStr Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
title_full_unstemmed Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
title_sort Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
author_id_str_mv 1951890f7d79de7d173a378c5dc17bca
author_id_fullname_str_mv 1951890f7d79de7d173a378c5dc17bca_***_Chris Savory
author Chris Savory
author2 Shipeng Bi
Chris Savory
Alexander G. Squires
Dan Han
Kieran B. Spooner
David O. Scanlon
format Journal article
container_title Journal of Materials Chemistry A
container_volume 13
container_issue 41
container_start_page 35507
publishDate 2025
institution Swansea University
issn 2050-7488
2050-7496
doi_str_mv 10.1039/d5ta05523g
publisher Royal Society of Chemistry (RSC)
college_str Faculty of Science and Engineering
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hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Chemistry{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Chemistry
document_store_str 1
active_str 0
description Layered mixed-anion oxides are considered potential candidates for thermoelectric materials because they typically possess the advantages of oxides (high-temperature stability, low toxicity, and the use of cost-effective elements) and layered mixed-anion compounds (strong phonon anharmonicity and bonding heterogeneity). In this paper, we predicted the thermoelectric performance of environmentally friendly layered mixed-anion oxides Bi2MO4Cl (M = Y, La, and Bi) using density functional theory (DFT) calculations. The results show that Bi3O4Cl and Bi2LaO4Cl exhibit ultra-low average lattice thermal conductivities of less than 0.3 W m−1 K−1 at 1000 K, which are attributed to the combined effects of heavy atoms, weak ionic bonding, strong phonon anharmonicity, and low structural symmetry. In addition, the weak ionic bonding significantly inhibits out-of-plane heat transfer, resulting in the lattice thermal conductivity in the out-of-plane direction being the lowest compared to other directions. As a result, under dopable conditions, the predicted p-type maximum average ZT of Bi3O4Cl reaches 2.20 at 1000 K, which is superior to the thermoelectric performance of currently known environmentally friendly thermoelectric materials, and the predicted p-type maximum ZT of Bi2LaO4Cl is over 4 in the out-of-plane direction. These results illustrate the potential for the excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi), and also highlight the application potential of layered mixed-anion compounds in achieving low lattice thermal conductivity and enhancing thermoelectric performance.
published_date 2025-11-07T18:11:25Z
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