Electronic transport descriptors for the rapid screening of thermoelectric materials
Electronic transport descriptors for the rapid screening of thermoelectric materials
The discovery of novel materials for thermoelectric energy conversion has potential to be accelerated by data-driven screening combined with high-throughput calculations. One way to increase the efficacy of successfully choosing a candidate material is through its evaluation using transport descriptors. Using a data-driven screening, we selected 12 potential candidates in the trigonal ABX2 family, followed by charge transport property simulations from first principles. The results suggest that carrier scattering processes in these materials are dominated by ionised impurities and polar optical phonons, contrary to the oft-assumed acoustic-phonon-dominated scattering. Using these data, we further derive ground-state transport descriptors for the carrier mobility and the thermoelectric powerfactor. In addition to low carrier mass, high dielectric constant was found to be an important factor towards high carrier mobility. A quadratic correlation between dielectric constant and transport performance was established and further validated with literature. Looking ahead, dielectric constant can potentially be exploited as an independent criterion towards improved thermoelectric performance. Combined with calculations of thermal conductivity including Peierls and inter-branch coherent contributions, we conclude that the trigonal ABX2 family has potential as high performance thermoelectrics in the intermediate temperature range for low grade waste heat harvesting.
2463-2474
Deng, Tianqi
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Recatala Gomez, Jose
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Ohnishi, Masatoshi
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Repaka, D. V. Maheswar
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Kumar, Pawan
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Suwardi, Ady
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Nandhakumar, Iris S.
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Biswas, Kanishka
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Sullivan, Michael B.
e2dab0ec-e159-48c6-bece-357af0f53c4f
Wu, Gang
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Shiomi, Junichiro
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Yang, Shuo-Wang
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Hippalgaonkar, Kedar
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1 September 2021
Deng, Tianqi
b1ad4995-1331-4ddb-b93f-fc59e4de2c98
Recatala Gomez, Jose
d5cf1fe1-93a6-4dd0-a89c-c8f16fe6a056
Ohnishi, Masatoshi
8aa7c525-33ae-4162-a5c5-57eb9b837b3e
Repaka, D. V. Maheswar
83cb5837-8073-4a4c-8d61-08a1bda82b34
Kumar, Pawan
4d7eb491-2563-4643-ac7d-0c910fa564ef
Suwardi, Ady
cedecbc2-4d36-42a5-b16d-088a71a34558
Nandhakumar, Iris S.
e9850fe5-1152-4df8-8a26-ed44b5564b04
Biswas, Kanishka
fe4653be-6d0d-4e7f-8748-a06aad4e6a10
Sullivan, Michael B.
e2dab0ec-e159-48c6-bece-357af0f53c4f
Wu, Gang
ec6363a1-ee04-4254-afe7-65ae4db705b2
Shiomi, Junichiro
3a69d9a6-da0b-4f9c-b646-a92df842de06
Yang, Shuo-Wang
dba5a234-c61b-4d17-ac2b-68335264f367
Hippalgaonkar, Kedar
3a01d862-0650-4f5d-9f3c-215fdf4d8ad9
Deng, Tianqi, Recatala Gomez, Jose, Ohnishi, Masatoshi, Repaka, D. V. Maheswar, Kumar, Pawan, Suwardi, Ady, Nandhakumar, Iris S., Biswas, Kanishka, Sullivan, Michael B., Wu, Gang, Shiomi, Junichiro, Yang, Shuo-Wang and Hippalgaonkar, Kedar
(2021)
Electronic transport descriptors for the rapid screening of thermoelectric materials.
Materials Horizons, 8 (9), .
(doi:10.1039/D1MH00751C).
Abstract
The discovery of novel materials for thermoelectric energy conversion has potential to be accelerated by data-driven screening combined with high-throughput calculations. One way to increase the efficacy of successfully choosing a candidate material is through its evaluation using transport descriptors. Using a data-driven screening, we selected 12 potential candidates in the trigonal ABX2 family, followed by charge transport property simulations from first principles. The results suggest that carrier scattering processes in these materials are dominated by ionised impurities and polar optical phonons, contrary to the oft-assumed acoustic-phonon-dominated scattering. Using these data, we further derive ground-state transport descriptors for the carrier mobility and the thermoelectric powerfactor. In addition to low carrier mass, high dielectric constant was found to be an important factor towards high carrier mobility. A quadratic correlation between dielectric constant and transport performance was established and further validated with literature. Looking ahead, dielectric constant can potentially be exploited as an independent criterion towards improved thermoelectric performance. Combined with calculations of thermal conductivity including Peierls and inter-branch coherent contributions, we conclude that the trigonal ABX2 family has potential as high performance thermoelectrics in the intermediate temperature range for low grade waste heat harvesting.
Text
ABX2_manuscript_final
- Accepted Manuscript
More information
Accepted/In Press date: 8 June 2021
e-pub ahead of print date: 8 June 2021
Published date: 1 September 2021
Additional Information:
Funding Information:
T. D., M. B. S., G. W., and S.-W. Y. acknowledge the support of Agency for Science, Technology and Research (A*STAR) of Singapore (Grant No. 1527200024) and the use of computing resources at the A*STAR Computational Resource Centre and National Supercomputer Centre, Singapore. J. R.-G., D. V. M. R., P. K., A. A., and K. H. would like to acknowledge the Accelerated Materials Development for Manufacturing Program at A*STAR via the AME Programmatic Fund by the Agency for Science, Technology and Research under Grant No. A1898b0043. K. H. would like to acknowledge funding via the NRF Fellowship NRF-NRFF13-2021. J. R.-G. and I. N. would like to thank A*STAR Graduate Academy’s ARAP programme for funding J. R.-G.’s graduate studies in IMRE, A*STAR. M. O. and J. S. would like to acknowledge JSPS KAKENHI (19H00744, 20K14661) and JST CREST (JPMJCR20Q3).
Funding Information:
T. D., M. B. S., G. W., and S.-W. Y. acknowledge the support of Agency for Science, Technology and Research (A*STAR) of Singapore (Grant No. 1527200024) and the use of computing resources at the A*STAR Computational Resource Centre and National Supercomputer Centre, Singapore. J. R.-G., D. V. M. R., P. K., A. A., and K. H. would like to acknowledge the Accelerated Materials Development for Manufacturing Program at A*STAR via the AME Programmatic Fund by the Agency for Science, Technology and Research under Grant No. A1898b0043. K. H. would like to acknowledge funding via the NRF Fellowship NRF-NRFF13-2021. J. R.-G. and I. N. would like to thank A*STAR Graduate Academy's ARAP programme for funding J. R.-G.'s graduate studies in IMRE, A*STAR. M. O. and J. S. would like to acknowledge JSPS KAKENHI (19H00744, 20K14661) and JST CREST (JPMJCR20Q3).
Publisher Copyright:
© The Royal Society of Chemistry.
Identifiers
Local EPrints ID: 450810
URI: http://eprints.soton.ac.uk/id/eprint/450810
ISSN: 2051-6355
PURE UUID: 91f4f00d-100f-4755-acc8-5cdd8641286b
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Date deposited: 12 Aug 2021 16:31
Last modified: 17 Mar 2024 06:46
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Contributors
Author:
Tianqi Deng
Author:
Jose Recatala Gomez
Author:
Masatoshi Ohnishi
Author:
D. V. Maheswar Repaka
Author:
Pawan Kumar
Author:
Ady Suwardi
Author:
Kanishka Biswas
Author:
Michael B. Sullivan
Author:
Gang Wu
Author:
Junichiro Shiomi
Author:
Shuo-Wang Yang
Author:
Kedar Hippalgaonkar
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