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Article: Effects of local chemical ordering on the thermal transport in entropy-regulated PbSe-based thermoelectric materials
Title | Effects of local chemical ordering on the thermal transport in entropy-regulated PbSe-based thermoelectric materials |
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Authors | |
Issue Date | 3-Jun-2024 |
Publisher | American Institute of Physics |
Citation | Applied Physics Letters, 2024, v. 124, n. 23 How to Cite? |
Abstract | Configurational entropy manipulation strategy has been proposed for designing high-performance thermoelectric materials. Understanding the phase stability is essential to regulate the thermal conductivity for optimizing the thermoelectric performance. Herein, the lattice thermal conductivity of PbSe is found to decrease from 1.87 to 0.76 WmK of PbSe 0.5 Te 0.25 S 0.25 , which mainly results from the decreased contribution from the phonon modes in the frequency range of 0.5-2 THz. Moreover, we find local chemical ordering (LCO) in PbSe 0.5 Te 0.25 S 0.25 by conducting hybrid Monte Carlo and molecular dynamics simulations based on our constructed machine-learning interatomic potential. The local chemical ordering can reduce phonon scattering with frequency in 0-2 THz, thus enhancing thermal conductivity by approximately 14%. This work unfolds the energy favorable structure with LCO in entropy-tailored thermoelectric material, which gives guidance for regulating thermal transport. |
Persistent Identifier | http://hdl.handle.net/10722/344777 |
ISSN | 2023 Impact Factor: 3.5 2023 SCImago Journal Rankings: 0.976 |
DC Field | Value | Language |
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dc.contributor.author | Lyu, S | - |
dc.contributor.author | Cheng, R | - |
dc.contributor.author | Li, H | - |
dc.contributor.author | Chen, Y | - |
dc.date.accessioned | 2024-08-12T04:07:21Z | - |
dc.date.available | 2024-08-12T04:07:21Z | - |
dc.date.issued | 2024-06-03 | - |
dc.identifier.citation | Applied Physics Letters, 2024, v. 124, n. 23 | - |
dc.identifier.issn | 0003-6951 | - |
dc.identifier.uri | http://hdl.handle.net/10722/344777 | - |
dc.description.abstract | <p>Configurational entropy manipulation strategy has been proposed for designing high-performance thermoelectric materials. Understanding the phase stability is essential to regulate the thermal conductivity for optimizing the thermoelectric performance. Herein, the lattice thermal conductivity of PbSe is found to decrease from 1.87 to 0.76 Wm<sup/>K<sup/> of PbSe 0.5 Te 0.25 S 0.25 , which mainly results from the decreased contribution from the phonon modes in the frequency range of 0.5-2 THz. Moreover, we find local chemical ordering (LCO) in PbSe 0.5 Te 0.25 S 0.25 by conducting hybrid Monte Carlo and molecular dynamics simulations based on our constructed machine-learning interatomic potential. The local chemical ordering can reduce phonon scattering with frequency in 0-2 THz, thus enhancing thermal conductivity by approximately 14%. This work unfolds the energy favorable structure with LCO in entropy-tailored thermoelectric material, which gives guidance for regulating thermal transport.</p> | - |
dc.language | eng | - |
dc.publisher | American Institute of Physics | - |
dc.relation.ispartof | Applied Physics Letters | - |
dc.title | Effects of local chemical ordering on the thermal transport in entropy-regulated PbSe-based thermoelectric materials | - |
dc.type | Article | - |
dc.identifier.doi | 10.1063/5.0213996 | - |
dc.identifier.scopus | eid_2-s2.0-85195374226 | - |
dc.identifier.volume | 124 | - |
dc.identifier.issue | 23 | - |
dc.identifier.eissn | 1077-3118 | - |
dc.identifier.issnl | 0003-6951 | - |