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- Publisher Website: 10.1016/j.mtphys.2022.100890
- Scopus: eid_2-s2.0-85140806574
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Article: Role of alloying in the phonon and thermal transport of SnS-SnSe across the phase transition?
Title | Role of alloying in the phonon and thermal transport of SnS-SnSe across the phase transition? |
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Authors | |
Keywords | Alloying Disordering Lattice thermal conductivity Phase transition |
Issue Date | 29-Oct-2022 |
Publisher | Elsevier |
Citation | Materials Today Physics, 2022, v. 28 How to Cite? |
Abstract | Atomic-level investigations of the underlying phonon and thermal transports of strongly anharmonic alloy-based thermoelectric materials and their structural phase transitions are yet to be fully explored. Herein, we system-atically investigate the anharmonic lattice dynamics and thermal transport of SnS0.75Se0.25 using perturbation theory up to quartic anharmonicity and molecular dynamics simulations with the first-principles-based machine-learning potential. We find the non-monotonic temperature dependence of the phonon linewidths and fre-quencies of the gamma(4) and Y-1 modes. This work demonstrates an apparent kappa L reduction from SnS to SnS0.75Se0.25, mainly attributed to the enhanced scattering rates of the middle-frequency phonons and the decreased group velocities of the high-frequency phonons. We also find that the effects of the quartic anharmonicity on the thermal transport of SnS and SnS0.75Se0.25 are significant, and the phonon coherence contributions are non-negligible in describing the thermal transport. Moreover, we reveal a decrease of kappa L in SnS0.75Se0.25 by randomizing Se atoms, which can be ascribed to an additional phonon scattering arising from sublattice mass disorder. |
Persistent Identifier | http://hdl.handle.net/10722/331085 |
ISSN | 2023 Impact Factor: 10.0 2023 SCImago Journal Rankings: 2.304 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Ouyang, NC | - |
dc.contributor.author | Wang C | - |
dc.contributor.author | Chen Y | - |
dc.date.accessioned | 2023-09-21T06:52:37Z | - |
dc.date.available | 2023-09-21T06:52:37Z | - |
dc.date.issued | 2022-10-29 | - |
dc.identifier.citation | Materials Today Physics, 2022, v. 28 | - |
dc.identifier.issn | 2542-5293 | - |
dc.identifier.uri | http://hdl.handle.net/10722/331085 | - |
dc.description.abstract | Atomic-level investigations of the underlying phonon and thermal transports of strongly anharmonic alloy-based thermoelectric materials and their structural phase transitions are yet to be fully explored. Herein, we system-atically investigate the anharmonic lattice dynamics and thermal transport of SnS0.75Se0.25 using perturbation theory up to quartic anharmonicity and molecular dynamics simulations with the first-principles-based machine-learning potential. We find the non-monotonic temperature dependence of the phonon linewidths and fre-quencies of the gamma(4) and Y-1 modes. This work demonstrates an apparent kappa L reduction from SnS to SnS0.75Se0.25, mainly attributed to the enhanced scattering rates of the middle-frequency phonons and the decreased group velocities of the high-frequency phonons. We also find that the effects of the quartic anharmonicity on the thermal transport of SnS and SnS0.75Se0.25 are significant, and the phonon coherence contributions are non-negligible in describing the thermal transport. Moreover, we reveal a decrease of kappa L in SnS0.75Se0.25 by randomizing Se atoms, which can be ascribed to an additional phonon scattering arising from sublattice mass disorder. | - |
dc.language | eng | - |
dc.publisher | Elsevier | - |
dc.relation.ispartof | Materials Today Physics | - |
dc.subject | Alloying | - |
dc.subject | Disordering | - |
dc.subject | Lattice thermal conductivity | - |
dc.subject | Phase transition | - |
dc.title | Role of alloying in the phonon and thermal transport of SnS-SnSe across the phase transition? | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/j.mtphys.2022.100890 | - |
dc.identifier.scopus | eid_2-s2.0-85140806574 | - |
dc.identifier.volume | 28 | - |
dc.identifier.eissn | 2542-5293 | - |
dc.identifier.isi | WOS:000886063400003 | - |
dc.publisher.place | AMSTERDAM | - |
dc.identifier.issnl | 2542-5293 | - |