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The van der Waals thiophosphate GaPS presents additional opportunities for gallium-based semiconductors, but limited research on phonon interactions has hindered optimization on thermal properties. This research undertakes a comprehensive investigation into the anharmonic phonon scattering within GaPS. The findings reveal pronounced anharmonic scattering, with both cubic and quartic phonon scatterings significantly influencing phonon redshift and broadening. Notably, the scattering strength is markedly higher in Raman peaks with higher wavenumbers, where quartic phonon scattering leads to conspicuous nonlinear broadening. Furthermore, a large amount of cubic and quartic scattering events is found to be Umklapp process. Besides, the molecular dynamics calculation quantitatively confirms the extensive redshift and broadening and suggests stronger anharmonic scattering beyond the Brillouin zone center. This research not only elucidates the anharmonic phonon scattering in GaPS4 but also provides theoretical foundation for further application. Concurrently, it enhances the understanding of anharmonic scattering in semiconductors within the condensed matter physics.
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http://dx.doi.org/10.1016/j.isci.2024.111040 | DOI Listing |
J Am Chem Soc
September 2025
Department of Materials Science and Engineering, Korea University, Seoul 02841, Republic of Korea.
The thermodynamic equilibrium assumption often invoked in modeling ion migration in solid-state materials remains insufficient to capture the true migration behavior of Li ions, particularly in less-crystalline superionic conductors that exhibit anomalously high Li ion conductivity. Such materials challenge classical frameworks and necessitate a lattice dynamics-based perspective that explicitly accounts for nonequilibrium phonon interactions and transient structural responses. Here, we uncover a phonon-governed Li ion migration mechanism in garnet-structured superionic conductors by comparing Ta-doped LiLaZrTaO (LLZTO4) to its undoped analogue, LiLaZrAlO (LLZO).
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
College of Materials Science and Engineering, Liaoning Technical University, Zhonghua Road. #47, Fuxin, Liaoning, 123000, China.
The thermoelectric performance of the SrZnSbF compound is comprehensively evaluated using first-principles calculations and Boltzmann transport theory in present study. The electronic band structure shows that the SrZnSbF compound is semiconductor with a direct bandgap of 0.64 eV.
View Article and Find Full Text PDFNanoscale
August 2025
Department of Physics, National University of Singapore, Singapore 117551.
Two-dimensional (2D) thermoelectric (TE) materials have attracted much attention in recent years. One major factor that limits the TE performance of 2D materials is their relatively high thermal conductivity. Searching for 2D materials with low thermal conductivity is therefore one of the central goals in theoretical and computational studies of 2D TE materials.
View Article and Find Full Text PDFJ Chem Phys
August 2025
Department of Physics, Research Institute for Biomimetics and Soft Matter, Jiujiang Research Institute and Fujian Provincial Key Laboratory for Soft Functional Materials Research, Xiamen University, Xiamen 361005, People's Republic of China.
CO2 hydrate technology plays a pivotal role in carbon dioxide capture/storage, gas separation, and natural gas recovery from natural gas hydrates, while simultaneously serving as a cost-effective phase-change material for thermal energy storage. The thermal transport characteristics of CO2 hydrates are of particular importance in these promising applications. Here, the role of CO2 molecular occupancy and external electric fields on the thermal conductivity (κ) of sI-type CO2 hydrates is explored using equilibrium molecular dynamics simulations.
View Article and Find Full Text PDFJ Phys Chem Lett
August 2025
Department of Mechanical, Industrial, and Systems Engineering, University of Rhode Island, Kingston, Rhode Island 02881, United States.
Materials capable of altering their physical properties in response to external stimuli are highly desirable for a wide range of applications. In particular, materials that exhibit substantial changes in thermal conductivity hold promise for advanced thermal management systems including thermal diodes, rectifiers, and switches. Despite significant interest, achieving substantial tunability in thermal transport has remained a challenge, with current approaches, primarily based on phase change materials, typically limited to ∼ 4× changes in thermal conductivity.
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