Phonon Transport in Defect-Laden Bilayer Janus PtSTe Studied Using Neural-Network Force Fields.
| Autor: | Pan L; Department of Physics, Guangxi University, Nanning 530004, China.; Institute of Materials Chemistry, TU Wien, 1060 Vienna, Austria., Carrete J; Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC-Universidad de Zaragoza, E-50009 Zaragoza, Spain.; Institute of Materials Chemistry, TU Wien, 1060 Vienna, Austria., Wang Z; Department of Physics, Guangxi University, Nanning 530004, China., Madsen GKH; Institute of Materials Chemistry, TU Wien, 1060 Vienna, Austria. |
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| Jazyk: | angličtina |
| Zdroj: | The journal of physical chemistry. C, Nanomaterials and interfaces [J Phys Chem C Nanomater Interfaces] 2024 Jun 22; Vol. 128 (26), pp. 11024-11032. Date of Electronic Publication: 2024 Jun 22 (Print Publication: 2024). |
| DOI: | 10.1021/acs.jpcc.4c02454 |
| Abstrakt: | We explore the phonon transport properties of defect-laden bilayer PtSTe using equilibrium molecular dynamics simulations based on a neural-network force field. Defects prove very efficient at depressing the thermal conductivity of the structure, and flower defects have a particularly powerful effect, comparable to that of double vacancies. Furthermore, the conductivity of the structure with flower defects exhibits an unusual temperature dependence due to structural instability at high temperatures. We look into the distortion to normal modes around the defect by means of the projected phonon density of states and find diverse phenomena including localized modes and blue shifts. Competing Interests: The authors declare no competing financial interest. (© 2024 The Authors. Published by American Chemical Society.) |
| Databáze: | MEDLINE |
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