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We investigated surface acoustic wave (SAW) propagation and lattice vibrations in two-dimensional (2D) titanium carbide $\left({\mathrm{Ti}}_3{\mathrm{C}}_2{T}_{\mathrm{x}}\right)$MXene films as a function of surface termination and layer stacking, using atomistic simulations. We found that SAW propagation velocity is highly sensitive to both single-layer properties and interlayer bonding. Surface terminations significantly modulate wave behavior, with oxygen and fluorine terminations producing distinct effects on wave propagation, with oxygen-terminated monolayers exhibiting 20% higher wave speeds than fluorine counterparts due to strengthened intralayer bonds. Key observations include the transition from one to two layers causing wave speed variations, and the development of interlayer modes that generate more dispersed lattice vibrations. As the film layer thickness increases, SAW propagation becomes predominantly confined to the upper surface, with coherence of vibrational modes diminishing in multilayer structures. These findings suggest MXene terminations and layer stacking are crucial parameters for controlling SAW behavior, offering promising avenues for novel acoustic wave device applications. Published by the American Physical Society2025 

Abstract Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS₂. Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS₂bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS₂monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS₂by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS₂layers. 

Abstract The use of transmission electron microscopy (TEM) to observe real-time structural and compositional changes has proven to be a valuable tool for understanding the dynamic behavior of nanomaterials. However, identifying the nanoparticles of interest typically require an obvious change in position, size, or structure, as compositional changes may not be noticeable during the experiment. Oxidation or reduction can often result in subtle volume changes only, so elucidating mechanisms in real-time requires atomic-scale resolution orin-situelectron energy loss spectroscopy, which may not be widely accessible. Here, by monitoring the evolution of diffraction contrast, we can observe both structural and compositional changes in iron oxide nanoparticles, specifically the oxidation from a wüstite-magnetite (FeO@Fe₃O₄) core–shell nanoparticle to single crystalline magnetite, Fe₃O₄nanoparticle. Thein-situTEM images reveal a distinctive light and dark contrast known as the ‘Ashby-Brown contrast’, which is a result of coherent strain across the core–shell interface. As the nanoparticles fully oxidize to Fe₃O₄, the diffraction contrast evolves and then disappears completely, which is then confirmed by modeling and simulation of TEM images. This represents a new, simplified approach to tracking the oxidation or reduction mechanisms of nanoparticles usingin-situTEM experiments. 

Optoelectronic properties of devices made of two-dimensional materials depend largely on the dielectric constant and thickness of a substrate. To systematically investigate the thickness dependence of dielectric constant from first principles, we have implemented a double-cell method based on a theoretical framework by Martyna and Tuckerman [J. Chem. Phys. 110, 2810 (1999)] and therewith developed a general and robust procedure to calculate dielectric constants of slab systems from electric displacement and electric field, which is free from material-specific adjustable parameters. We have applied the procedure to a prototypical substrate, Al 2 O 3 , thereby computing high-frequency and static dielectric constants of a finite slab as a function of the number of crystalline unit-cell layers. We find that two and four layers are sufficient for the high-frequency and static dielectric constants of (0001) Al 2 O 3 slabs to recover 90% of the respective bulk values computed by a Berry-phase method. This method allows one to estimate the thickness dependence of dielectric constants for various materials used in emerging two-dimensional nanophotonics, while providing an analytic formula that can be incorporated into photonics simulations. 

Abstract Typical ductile materials are metals, which deform by the motion of defects like dislocations in association with non-directional metallic bonds. Unfortunately, this textbook mechanism does not operate in most inorganic semiconductors at ambient temperature, thus severely limiting the development of much-needed flexible electronic devices. We found a shear-deformation mechanism in a recently discovered ductile semiconductor, monoclinic-silver sulfide (Ag₂S), which is defect-free, omni-directional, and preserving perfect crystallinity. Our first-principles molecular dynamics simulations elucidate the ductile deformation mechanism in monoclinic-Ag₂S under six types of shear systems. Planer mass movement of sulfur atoms plays an important role for the remarkable structural recovery of sulfur-sublattice. This in turn arises from a distinctively high symmetry of the anion-sublattice in Ag₂S, which is not seen in other brittle silver chalcogenides. Such mechanistic and lattice-symmetric understanding provides a guideline for designing even higher-performance ductile inorganic semiconductors.