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Excellent thermoelectric performance of Bi2MO4Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
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Chris Savory ,
Alexander G. Squires,
Dan Han,
Kieran B. Spooner,
David O. Scanlon
Journal of Materials Chemistry A, Volume: 13, Issue: 41, Pages: 35507 - 35520
Swansea University Author:
Chris Savory
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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...
| Published in: | Journal of Materials Chemistry A |
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| ISSN: | 2050-7488 2050-7496 |
| Published: |
Royal Society of Chemistry (RSC)
2025
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| Online Access: |
Check full text
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| URI: | https://cronfa.swan.ac.uk/Record/cronfa70805 |
| 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 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. |
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| College: |
Faculty of Science and Engineering |
| 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. 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). |
| Issue: |
41 |
| Start Page: |
35507 |
| End Page: |
35520 |