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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nanoparticle-Induced Disorder at Complex Liquid–Liquid Interfaces: Effects of Curvature and Compositional Synergy on Functional Surfaces

The self-assembly of surfactant monolayers at interfaces plays a sweeping role in tasks ranging from household cleaning to the regulation of the respiratory system. The synergy between different nanoscale species at an interface can yield assemblies with exceptional properties, which enhance or modulate their function. However, understanding the mechanisms underlying coassembly, as well as the effects of intermolecular interactions at an interface, remains an emerging and challenging field of study. Herein, we study the interactions of gold nanoparticles striped with hydrophobic and hydrophilic ligands with phospholipids at a liquid–liquid interface and the resulting surface-bound complexes. We show that these nanoparticles, which are themselves minimally surface active, have a direct concentration-dependent effect on the rapid reduction of tension for assembling phospholipids at the interface, implying molecular coassembly. Through the use of sum frequency generation vibrational spectroscopy, we reveal that nanoparticles impart structural disorder to the lipid molecular layers, which is related to the increased volumes that amphiphiles can sample at the curved surface of a particle. The results strongly suggest that hydrophobic and electrostatic attractions imparted by nanoparticle functionalization drive lipid–nanoparticle complex assembly at the interface, which synergistically aids lipid adsorption even when lipids and nanoparticles approach the interface from opposite phases. The use of tensiometric and spectroscopic analyses reveals a physical picture of the system at the nanoscale, allowing for a quantitative analysis of the intermolecular behavior that can be extended to other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Twisted Tin‐Chloride Perovskite Single‐Crystal Heterostructures

Self-assembly affords simpler synthetic routes to heterostructures compared with manual layer-by-layer stacking, yet controlling interlayer twist angles in a bulk solid remains an outstanding challenge. We report two new single-crystal heterostructures: (Sn 2 Cl 2 )(CYS) 2 SnCl 4 (CYS = + NH 3 (CH 2 ) 2 S – ; Sn_CYS) and (Sn 2 Cl 2 )(SeCYS) 2 SnCl 4 (SeCYS = + NH 3 (CH 2 ) 2 Se – ; Sn_SeCYS) synthesized in solution, with alternating perovskite and intergrowth layers. Notably, compared to the recently reported lead analog, (Pb 2 Cl 2 )(CYS) 2 PbCl 4 (Pb_CYS), the tin heterostructures feature a twist between the perovskite and intergrowth layers. We trace this twist to local distortions at the Sn centers, which change the interfacial lattice-matching requirements compared to those of the Pb analog. Electronic band structure calculations show that the striking differences in the relative energies of perovskite- and intergrowth-derived bands in Sn_CYS and Pb_CYS arise from structural and not compositional differences. The structural anisotropy of Sn_CYS is also reflected in a large in-plane photoluminescence linear anisotropy ratio. Interfacial strain further affords differential incorporation of Pb into the perovskite and intergrowth layers of the Sn heterostructures, resulting in redshifted optical absorption onsets. Thus, we posit that local structural distortions may be exploited to manipulate the twist angle and interfacial strain in bulk heterostructures, providing a new handle for tuning the band alignments of bulk quantum-well electronic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Self-assembly of co-continuous nanostructured copolymer templates with compositional and architectural dispersity

In our previous DOE-supported project (DE-SC0016208), we demonstrated that a particular architecture dubbed ‘randomly end-linked copolymer networks’ (RECNs) led to especially robust self-assembly of disordered cocontinuous nanostructures. Such structures, wherein both microphases are fully percolating in three dimensions, are attractive for a wide-variety of energy-relevant applications including purification membranes, separators in batteries and fuel cells, catalyst supports, and high surface area electrodes. In the current project we sought to substantially extend our fundamental understanding of how different types of randomness in blocky copolymer architecture contribute to the robust formation of disordered cocontinuous nanostructures. To do so, we filled in the sizable gap between the previously studied cases of randomly linked linear multiblock copolymers and RECNs by studying two intermediate cases: (i) random miktoarm star polymers, which contain dispersity in the number of the two chemically-incompatible strands located at each junction and therefore the preferred interfacial curvature of each polymer, and (ii) randomly branched copolymers, which also possess bridging strands that stretch across domains and apply local ‘elastic’ forces to the interfaces. In addition, we studied a different network architecture, statistically crosslinked copolymer networks, that is more straightforward to prepare using chain growth polymerization methods, enabling more facile formation of cocontinuous nanostructures. Finally, we extended our approaches from model systems based on polystyrene and poly(lactic acid) to copolymer architectures containing either (i) polysulfone, an engineering polymer that provides excellent mechanical properties for membrane applications, or (ii) polyacrylonitrile, providing a convenient route to nanoporous carbon materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In-situ electrochemical optical techniques in the investigation of lithium interfacial phenomena with a liquid and a solid-state electrolyte

An in-situ electrochemical optical diagnosis is the key to the investigation of electrode interface during a redox reaction. Because the morphology changes particularly, dendrite formation, dendrite shapes, solid electrolyte interface formation and gas generation can be revealed visually. The challenge of ensuring uniform current density on a flat Li anode in a liquid electrolyte was addressed and uniform Li plating was demonstrated. The dendrite shape change under different reduction current density was discussed. Here the Li dendrite shape change and the performance of Li anodes with a surface lamination of graphite and red phosphate were used as examples to demonstrate the capability of the in-situ optical cell. An in-situ electrochemical optical cell used in the investigation of the increasingly popular solid-state Li batteries has its own challenges. Due to the untransparent nature of a solid-state electrolyte, an optical investigation on a solid-state electrolyte Li battery needs to be done by exposing the cross-section of the cell. In addition, it is very difficult to assemble an optical cell with a brittle and fragile solid-state electrolyte in a glove box. A set of formation and transfer dies, and an optical cell were introduced. The Li dendrite growth at the interface can be observed in a solid-state Li cell.

25 ENERGY STORAGE↗
DOE OSTI2022

A generalized 3D elastic model for nanoscale, self-assembled oxide-metal thin films with pillar-in-matrix configurations

In recent years, functional oxide-metal based vertically aligned nanocomposite (VAN) thin films have gained interest due to their intriguing physical properties and multifunctionalities stemming from the complex interactions between the two phases in the film and the substrate. In this work, we develop a model for studying the energetics of these thin film systems, including the effects of both lattice mismatch and capillary forces due to interface curvature. Each phase is incorporated into the model using a phase indicator function, and we introduce the capillary forces as body forces using a vector density representation of the interface. The model is implemented using the finite element method to study the deformation of the thin film which is composed of Au nanopillars embedded in a La 0.7 Sr 0.3 MnO 3 (LSMO) matrix on an SrTiO 3 (STO) substrate. Further, the results suggest that the total energy is lowest for random configurations of pillars compared to ordered square and hexagonal lattice configurations, consistent with the random distribution of pillars found in experiments. Furthermore, we find that the interfacial energy dominates the total energy of each configuration, suggesting that interfacial energy in the system is an important design parameter for nanocomposite growth, along with the lattice mismatch.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Adding GaAs Monolayers to InAs Quantum-Dot Lasers on (001) InP

In a modification of the basic configuration of InAs quantum-dot semiconductor lasers on (001)lnP substrate, a thin layer (typically 1 to 2 monolayer thick) of GaAs is incorporated into the active region. This modification enhances laser performance: In particular, whereas it has been necessary to cool the unmodified devices to temperatures of about 80 K in order to obtain lasing at long wavelengths, the modified devices can lase at wavelengths of about 1.7 microns or more near room temperature. InAs quantum dots self-assemble, as a consequence of the lattice mismatch, during epitaxial deposition of InAs on ln0.53Ga0.47As/lnP. In the unmodified devices, the quantum dots as thus formed are typically nonuniform in size. Strainenergy relaxation in very large quantum dots can lead to poor laser performance, especially at wavelengths near 2 microns, for which large quantum dots are needed. In the modified devices, the thin layers of GaAs added to the active regions constitute potential-energy barriers that electrons can only penetrate by quantum tunneling and thus reduce the hot carrier effects. Also, the insertion of thin GaAs layer is shown to reduce the degree of nonuniformity of sizes of the quantum dots. In the fabrication of a batch of modified InAs quantum-dot lasers, the thin additional layer of GaAs is deposited as an interfacial layer in an InGaAs quantum well on (001) InP substrate. The device as described thus far is sandwiched between InGaAsPy waveguide layers, then further sandwiched between InP cladding layers, then further sandwiched between heavily Zn-doped (p-type) InGaAs contact layer.

Qiu, Yueming↗
DOE OSTI2021

Mesoscale Frank–Kasper Crystal Structures from Dendron Assembly by Controlling Core Apex Interactions

Single-component polymeric materials open up a great potential for self-assembly into mesoscale complex crystal structures that are known as Frank-Kasper (FK) phases. Predicting the packing structures of the soft-matter spheres, however, remains a challenge even when the molecular design is precisely known. Here, we investigate the role of the molecules' enthalpic interaction in determining the low-symmetry crystal structures. To this end, we synthesize architecturally asymmetric dendrons by varying their apex functionalities and examine the packing structures of the second-generation (G2) dendritic wedges. Our work shows that weakening the hydrogen bonding of the dendron apex makes the particles softer and smaller, and leads to the formation of various FK structures at lower temperatures, including the new observation of a FK C14 phase in the cone-shaped dendron systems. As a consequence of the free energy balance between the particle's interfacial tension and the chain's stretching, various packing structures are mainly tuned by designing the hydrogen bonding interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Multiscale Characterization of the Influence of the Organic–Inorganic Interface on the Dielectric Breakdown of Nanocomposites

Nanoscale engineered materials such as nanocomposites can display or be designed to enhance their material properties through control of the internal interfaces. In this report we unveil the nanoscale origin and important characteristics of the enhanced dielectric breakdown capabilities of gold nanoparticle/polymer nanocomposites. Our multiscale approach spans from the study of a single chemically designed organic/inorganic interface to micrometer-thick films. At the nanoscale, we relate the improved breakdown strength to the interfacial charge retention capability by combining scanning probe measurements and density functional theory calculations. At the meso- and macroscales, our findings highlight the relevance of the nanoparticle concentration and distribution in determining and enhancing the dielectric properties, as well as identifying this as a crucial limiting factor for the achievable sample size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Surface Oxygen Depletion of Layered Transition Metal Oxides in Li-Ion Batteries Studied by Operando Ambient Pressure X-ray Photoelectron Spectroscopy

A new operando spectro-electrochemical setup was developed to study oxygen depletion from the surface of layered transition metal oxide particles at high degrees of delithiation. An NCM111 working electrode was paired with a chemically delithiated LiFePO 4 counter electrode in a fuel cell-inspired membrane electrode assembly (MEA). A propylene carbonate-soaked Li-ion conducting ionomer served as an electrolyte, providing both good electrochemical performance and direct probing of the NCM111 particles during cycling by ambient pressure X-ray photoelectron spectroscopy. The irreversible emergence of an oxygen-depleted phase in the O 1s spectra of the layered oxide particles was observed upon the first delithiation to high state-of-charge, which is in excellent agreement with oxygen release analysis via mass spectrometry analysis of such MEAs. By comparing the metal oxide-based O 1s spectral features to the Ni 2p 3/2 intensity, we can calculate the transition metal-to-oxygen ratio of the metal oxide close to the particle surface, which shows good agreement with the formation of a spinel-like stoichiometry as an oxygen-depleted phase. This new setup enables a deeper understanding of interfacial changes of layered oxide-based cathode active materials for Li-ion batteries upon cycling.

25 ENERGY STORAGE↗
DOE OSTI2025

Molecular-level Regulation of PEO-Based Electrolytes with CaF 2 Nanoparticles for Advanced Solid-State Lithium Metal Batteries

The poly(ethylene oxide) (PEO)-based electrolyte has caught much attention for its flexibility, interfacial compatibility, and low cost, but the low ionic conductivity and poor mechanical strength severely hinder its further application in solid-state batteries. Herein, a molecular level regulation through adding CaF 2 nanoparticle fillers is proposed to enhance the electrochemical performance of the PEO-based electrolyte. The strong coordination effects of the Ca cation with a Li salt anion and ether-oxygen increase the dissociated Li ion concentration and accelerate Li ion migration, thus enhancing the ionic conductivity of the electrolyte when combined with their physical disruption in the PEO matrix (0.31 mS cm -1 at 55 °C). Moreover, the spontaneous reaction between Li and CaF 2 generates a LiF-rich solid electrolyte interphase, which promotes homogeneous Li deposition. Consequently, the PEO-CaF 2 electrolyte delivers symmetric cells over 6300 h and maintains full batteries over 1000 cycles with 80% capacity retention. In conclusion, the assembled pouch-cell displays robust performance, further demonstrating its potential practical application.

Li, Tao [Lanzhou Univ. (China)] (ORCID:00000003196↗
DOE OSTI2023

Recycling the Energy of Indoor Light: Highly Efficient Organic Photovoltaics via a Ternary Strategy

A ternary approach in organic photovoltaics (OPV) is simple and reliable to effectively tune the optical, electrical and morphological properties of the photoactive layer for high efficiency as well as long-term stability under 1 sun. However, there have been few papers reporting spectra and weak illumination compared to outdoor light. In this study, by using two compatible 16 structures, we demonstrate a simultaneous modulation of light absorption and molecular donor polymers (PM7 and PM7 D1) with slightly-different band gaps and similar chemical packing under ambient conditions, which resulted in efficient indoor OPVs exhibiting power conversion efficiency (PCE) over 20% under 1000 lux of warm white light-emitting diode (2900 K). From morphological analysis, we infer that PM7 serves to seed nucleation of PM7 D1 in the ternary blend, templating its crystallization and alignment along the PM7 backbone. Such templating effect leads to increased domain spacing and relative degree of crystallinity (rDoC) compared to those of each binary system. We further show that higher rDoC helps suppress both bimolecular and trap-assisted recombination of photogenerated charges in the ternary devices. As a result, the complementary absorption and synergistic molecular assembly of the two donor polymers enhance the short-circuit current density as to increase the average PCEs from 9.6 to 10.3% under 1 sun and from 18.7 to 20.0% under 1000 lux. We envision that our strategy of incorporating both a planar and a flexible donor polymer with similar chemical structures can be generally applicable to attain a high performance ternary OPV under both 1 sun and indoor light.

14 SOLAR ENERGY↗
DOE OSTI2025

Visualizing diverse lithium growth and stripping behaviors in anode-free solid-state batteries with operando X-ray tomography

Anode-free solid-state batteries (SSBs), which eliminate the need for lithium metal use during cell assembly, have the potential to enable high energy densities and simplified manufacturing. However, the factors that control lithium growth/stripping at the anode current collector are not well understood. Here, we use operando X-ray microcomputed tomography to comprehensively image and quantify lithium deposition and stripping under various conditions in three different Li|Li 6 PS 5 Cl|current collector cells, revealing diverse behavior that depends on interface morphology, cell resistance, and solid-state electrolyte (SSE) microstructure. A cell with high resistance exhibits extensive lithium filament growth across the entire current collector interface, with filaments that grow around pre-existing pores in the SSE rather than lithium filling these pores. Lithium filament formation is partially reversible, with the cracks shrinking as lithium metal is stripped. Uniform lithium deposition is achievable at low current densities in low-resistance cells, whereas higher current densities in these cells cause an increase in interfacial roughness, which is correlated with subsequent filamentary growth at the edges of the cell. These results provide insight into filamentary vs. planar lithium growth and highlight that the evolution of lithium is sensitively dependent on SSE microstructure and electrochemical processes.

25 ENERGY STORAGE↗
DOE OSTI2024

Hydrolysis-Induced Morphology Evolution of Linear and Bottlebrush Block Copolymers in Thin Films with Acid Vapor or Photoacid Generators

The self-assembly of high-χ low-N block copolymers (BCPs) can give patterns with sub-10 nm full pitch, serving as a promising alternative to photolithographic methods. Here, in this work, we synthesized poly(solketal methacrylate)-block-polystyrene copolymers, PSM-b-PS, with various volume ratios of the two blocks. After hydrolysis of the PSM block into poly(glycerol monomethacrylate), PGM, the BCPs had both lamellar and cylindrical microdomain morphologies in the bulk phase and in thin films. In addition to our previously developed solid-state hydrolysis strategy involving trifluoroacetic acid vapor, we developed a new photoinduced solid-state hydrolysis using photoacid generators, PAGs, embedded within the polymer films. After exposure to UV followed by a postexposure baking or solvent vapor annealing, the BCPs transitioned from the disordered, phase-mixed state into laterally ordered cylindrical patterns. In comparison to linear BCPs that rely on a random copolymer layer to modify interfacial interactions with the substrate to promote an orientation of the microdomains normal to the interface, we found that the microdomains in bottlebrush multiblock copolymers oriented normal to the interface absent substrate modification due to the chain architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mesoporous Thin Film Architectures: Addressing Material Demands through Molecular Self-Assembly

Mesoporous thin films spark interest across a wide range of disciplines due to their tunable nanostructures, large internal surface areas, and strong compatibility with planar optical, electronic, and microfluidic devices. While attention in the porous materials community has shifted toward macroporous or disordered nanoporous systems, a resurgence in mesoporous thin film research is underway, driven by new molecular self-assembly methods, advanced materials chemistry, and improved characterization techniques. The integration of high-χN block copolymer design, kinetically persistent micelle templating, and postdeposition processing protocols now allows control over structural parameters such as pore size, wall thickness, porosity, and connectivity. These advances have overcome many of the thermodynamic and processing constraints that previously limited widespread adoption. Rather than serving only as high-surface-area supports, mesoporous thin films are engineered as active interfaces where responsive chemistries and nanoscale confinement act in tandem. Embedding switchable ligands, thermoresponsive polymers, redox mediators, or ion-selective groups directly within the pore walls enables real-time control over transport, optical, and electrochemical properties. These capabilities open up new directions in adaptive coatings, gated membranes, and fast-response biosensors. To further expand their functional scope, mesoporous films are integrated into hierarchical and multicomponent architectures. Techniques such as triblock terpolymer templating, crack-directed assembly, and nanoimprint lithography allow for control over spatial organization on the micron and submicron scale and pore system orientation. This enables programmable anisotropy, enhanced molecular diffusion, and wavelength-selective photonic behavior, essential for next-generation sensing, catalysis, and energy applications. Such structural and functional complexity requires equally sophisticated characterization. Multimodal and in situ techniques can track material dynamics under operational conditions. Recent progress includes extended-range ellipsometric porosimetry (EP) for hierarchical architectures, vacuum EP for interface energetics, time-resolved EP for diffusion kinetics, and correlative AFM-SAXS mapping. The introduction of advanced neutron-based spectroscopies, particularly quasielastic neutron scattering (QENS), promises to provide real-time access to ion transport dynamics and segmental motion under nanoscale confinement, offering a path toward deeper mechanistic understanding of structure-performance correlations in mesoporous systems. This Account reflects the technical advances made and the interdisciplinary collaborations that have shaped our collective vision. The particular dimensions of mesopores enable us to subtly tune interactions at the molecular, interfacial, and mesoscopic levels that permit us to harness nanoconfinement. What emerges is a versatile, modular platform capable of chemical gating, energy transduction, and sensing with a level of tunability unmatched by other porous materials. We highlight critical challenges including the need for more robust large-area processing, a deeper understanding of dynamic behavior under cycling, and better integration with device-level architectures. Our strategies support the transition of mesoporous thin films into active high-performance components in next-generation energy, environmental, and biomedical systems.

oxides↗
DOE OSTI2024

Insights into water extraction and aggregation mechanisms of malonamide-alkane mixtures

Structure at the nanoscale in the organic phase of liquid–liquid extraction systems is often tied to separation performance. However, the weak interactions that drive extractant assembly lead to poorly defined structures that are challenging to identify. Here, in this work, we investigate the mechanism of water extraction for a malonamide extractant commonly applied to f-element separations. We measure extractant concentration fluctuations in the organic phase with small angle X-ray scattering (SAXS) before and after contact with water at fine increments of extractant concentration, finding no qualitative changes upon water uptake that might suggest significant nanoscopic reorganization of the solution. The critical composition for maximum fluctuation intensity is consistent with small water–extractant adducts. The extractant concentration dependence of water extraction is consistent with a power law close to unity in the low concentration regime, suggesting the formation of 1 : 1 water–extractant adducts as the primary extraction mechanism at low concentration. At higher extractant concentrations, the power law slope increases slightly, which we find is consistent with activity effects modeled using Flory–Huggins theory without introduction of additional extractant–water species. Molecular dynamics simulations are consistent with these findings. The decrease in interfacial tension with increasing extractant concentration shows a narrow plateau region, but it is not correlated with any change in fluctuation or water extraction trends, further suggesting no supramolecular organization such as reverse micellization. This study suggests that water extraction in this system is particularly simple: it relies on a single mechanism at all extractant concentrations, and only slightly enhances the concentration fluctuations characteristic of the dry binary extractant/diluent mixture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Compact Peptoid Molecular Brushes for Nanoparticle Stabilization

Controlling the interfaces and interactions of colloidal nanoparticles (NPs) via tethered molecular moieties is crucial for NP applications in engineered nanomaterials, optics, catalysis, and nanomedicine. Despite a broad range of molecular types explored, there is a need for a flexible approach to rationally vary the chemistry and structure of these interfacial molecules for controlling NP stability in diverse environments, while maintaining a small size of the NP molecular shell. Here, we demonstrate that low-molecular-weight, bifunctional comb-shaped, and sequence-defined peptoids can effectively stabilize gold NPs (AuNPs). The generality of this robust functionalization strategy was also demonstrated by coating of silver, platinum, and iron oxide NPs with designed peptoids. Each peptoid (PE) is designed with varied arrangements of a multivalent AuNP-binding domain and a solvation domain consisting of oligo-ethylene glycol (EG) branches. Among designs, a peptoid (PE5) with a diblock structure is demonstrated to provide a superior nanocolloidal stability in diverse aqueous solutions while forming a compact shell (similar to 1.5 nm) on the AuNP surface. We demonstrate by experiments and molecular dynamics simulations that PE5-coated AuNPs (PE5/AuNPs) are stable in select organic solvents owing to the strong PE5 (amine)-Au binding and solubility of the oligo-EG motifs. At the vapor-aqueous interface, we show that PE5/AuNPs remain stable and can self-assemble into ordered 2D lattices. The NP films exhibit strong near-field plasmonic coupling when transferred to solid substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Manipulating Spin–Lattice Coupling in Layered Magnetic Topological Insulator Heterostructure via Interface Engineering

Induced magnetic order in a topological insulator (TI) can be realized either by depositing magnetic adatoms on the surface of a TI or engineering the interface with epitaxial thin film or stacked assembly of 2D van der Waals (vdW) materials. Herein, the observation of spin-phonon coupling in the otherwise non-magnetic TI Bi 2 Te 3 is reported, due to the proximity of FePS 3 (an antiferromagnet (AFM), T N ≈ 120 K), in a vdW heterostructure framework. Temperature-dependent Raman spectroscopic studies reveal deviation from the usual phonon anharmonicity originated from spin-lattice coupling at the Bi 2 Te 3 /FePS 3 interface at/below 60 K in the peak position (self-energy) and linewidth (lifetime) of the characteristic phonon modes of Bi 2 Te 3 (106 and 138 cm –1 ) in the stacked heterostructure. The Ginzburg-Landau (GL) formalism, where the respective phonon frequencies of Bi 2 Te 3 couple to phonons of similar frequencies of FePS 3 in the AFM phase, is adopted to understand the origin of the hybrid magneto-elastic modes. At the same time, the reduction of characteristic TN of FePS 3 from 120 K in isolated flakes to 65 K in the heterostructure, possibly due to the interfacial strain, which leads to smaller Fe-S-Fe bond angles as corroborated by computational studies using density functional theory (DFT). Besides, inserting hexagonal boron nitride within Bi 2 Te 3 /FePS 3 stacking regains the anharmonicity in Bi 2 Te 3 . As a result, controlling interfacial spin-phonon coupling in stacked heterostructure can have potential application in surface code spin logic devices.

36 MATERIALS SCIENCE↗