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Results for “Van der Waals interaction”

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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tunable room-temperature ferromagnetism in Co-doped two-dimensional van der Waals ZnO

The recent discovery of ferromagnetism in two-dimensional van der Waals crystals has provoked a surge of interest in the exploration of fundamental spin interaction in reduced dimensions. However, existing material candidates have several limitations, notably lacking intrinsic room-temperature ferromagnetic order and air stability. Here, motivated by the anomalously high Curie temperature observed in bulk diluted magnetic oxides, we demonstrate room-temperature ferromagnetism in Co-doped graphene-like Zinc Oxide, a chemically stable layered material in air, down to single atom thickness. Through the magneto-optic Kerr effect, superconducting quantum interference device and X-ray magnetic circular dichroism measurements, we observe clear evidences of spontaneous magnetization in such exotic material systems at room temperature and above. Transmission electron microscopy and atomic force microscopy results explicitly exclude the existence of metallic Co or cobalt oxides clusters. X-ray characterizations reveal that the substitutional Co atoms form Co 2+ states in the graphitic lattice of ZnO. By varying the Co doping level, we observe transitions between paramagnetic, ferromagnetic and less ordered phases due to the interplay between impurity-band-exchange and super-exchange interactions. Our discovery opens another path to 2D ferromagnetism at room temperature with the advantage of exceptional tunability and robustness.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Pressure broadening data as a test of a recently proposed Ar-H2O interaction potential

An interaction potential for H2O-Ar that was recently determined from spectra of the van der Waals complex by Cohen and Saykally (1990) is used with accurate molecular scattering calculations to predict line broadening parameters for the 183 and 380 GHz transitions of water vapor. Theoretical values are about 15 percent higher than experiment. A comparison of experimental and theoretical pressure broadening cross sections for water in argon is presented.

Green, Sheldon↗
DOE OSTI2026

Enhanced second-harmonic generation from WS 2 /ReSe 2 heterostructure

Van der Waals stacking presents new opportunities for nonlinear optics with its remarkable tunability and scalability. However, the fundamental role of interlayer interactions in modifying the overall nonlinear optical susceptibilities remains elusive. In this work, we report anisotropic enhancement of second-harmonic generation (SHG) from a WS 2 /ReSe 2 heterobilayer, where the individual composite layers possess distinctive crystal phases. We investigate polarization-resolved response and twist-angle dependence in SHG and reveal that band alignment alone is insufficient to explain the observed anisotropy in the modified SHG response. Spectral shifts in excitonic features highlight band renormalization, supporting the role of hybridization between the two layers. Furthermore, SHG enhancement is highly anisotropic and can even be suppressed in some orientations, suggesting possible intensity-borrowing mechanisms within the heterostructure. Our work demonstrates the ability to tune both the intensity and polarization dependence of nonlinear optical responses with van der Waals stacking of distinctive crystal phases.

2D materials↗
DOE OSTI2024

Spin disorder control of topological spin texture

Abstract Stabilization of topological spin textures in layered magnets has the potential to drive the development of advanced low-dimensional spintronics devices. However, achieving reliable and flexible manipulation of the topological spin textures beyond skyrmion in a two-dimensional magnet system remains challenging. Here, we demonstrate the introduction of magnetic iron atoms between the van der Waals gap of a layered magnet, Fe 3 GaTe 2 , to modify local anisotropic magnetic interactions. Consequently, we present direct observations of the order-disorder skyrmion lattices transition. In addition, non-trivial topological solitons, such as skyrmioniums and skyrmion bags, are realized at room temperature. Our work highlights the influence of random spin control of non-trivial topological spin textures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nonlinear van der Waals Metasurfaces with Resonantly Enhanced Light Generation

Efficient nonlinear wave mixing is of paramount importance for a wide range of applications. However, weak optical nonlinearities pose significant challenges for accessing nonlinear light–matter interaction in compact systems. Here, we experimentally study second harmonic generation in deeply subwavelength 3R-MoS 2 metasurfaces (<λ/13 thick). Our measurements, supported by theoretical analysis, reveal a complex interplay and coupling between geometric resonances, optical extinction, and exciton-driven strong nonlinear susceptibility dispersion. We further demonstrate >150-fold enhancement in second harmonic signal at 740 nm mediated by the A exciton resonance. Additionally, our theoretical studies predict an enhancement of more than 10 6 in second harmonic generation in <100 nm thick structures exhibiting bound states in the continuum resonance. These findings provide insight into accessing and harnessing the unprecedented 3R-MoS 2 nonlinearities at a subwavelength scale, paving the way to ultracompact nonlinear photonic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Dynamic Nuclear Spin Polarization Induced by the Edelstein Effect at Bi(111) Surfaces

Nuclear spin polarization induced by hyperfine interaction and mainly the Edelstein effect due to strong spin-orbit interaction, is investigated by quantum transport in Bi(111) thin film samples. The Bi(111) films are deposited on mica by van der Waals epitaxial growth. The Bi(111) films show micrometer-sized triangular islands with 0.39 nm step height, corresponding to the Bi(111) bilayer height. At low temperatures a high current density is applied to generate a nonequilibrium carrier spin polarization by mainly the Edelstein effect at the Bi(111) surface, which then induces dynamic nuclear polarization by hyperfine interaction. Here, comparative quantum magnetotransport antilocalization measurements indicate a suppression of antilocalization by the in-plane Overhauser field from the nuclear polarization and allow a quantification of the Overhauser field. Hence nuclear polarization was both achieved and quantified by a purely electronic transport-based approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Confinement-mediated phase behavior of hydrocarbon fluids: Insights from Monte Carlo simulations

The phase behavior of hydrocarbon fluids confined in porous media has been discussed to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the bubble/dew points and sorption isotherms of hydrocarbons confined in both natural and synthetic nanopores, the confinement effects in terms of the strength of fluid-pore interactions tuned by surface wettability and chemistry have received comparably less discussion. More significantly, the underlying physics of confinement-induced phenomena remain obfuscated. In this work, we studied the phase behavior and capillary condensation of n-hexane to understand the effects of confinement at the molecular level. To systematically investigate the pore effects, we constructed two types of wall confinements; one is a structureless virtual wall described by the Steele potential and the other one is an all-atom amorphous silica structure with surface modified by hydroxyl groups. Our numerical results demonstrated the importance of fluid-pore interaction, pore size, and pore morphology effects in mediating the pressure-volume-temperature (PVT) properties of hydrocarbons. The most remarkable finding of this work was that the saturation pressure predicted from the van der Waals-type adsorption isothermal loop could be elevated or suppressed relative to the bulk phase, as illustrated in the graphical abstract. As the surface energy (i.e., fluid-pore interaction) decreased, the isothermal vapor pressure increased, indicating a greater preference for the fluid to exist in the vapor state. Sufficient reduction of the fluid-pore interactions could even elevate the vapor pressure above that of the bulk fluid.

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

Anisotropic 2D van der Waals Magnets Hosting 1D Spin Chains

Abstract The exploration of 1D magnetism, frequently portrayed as spin chains, constitutes an actively pursued research field that illuminates fundamental principles in many‐body problems and applications in magnonics and spintronics. The inherent reduction in dimensionality often leads to robust spin fluctuations, impacting magnetic ordering and resulting in novel magnetic phenomena. Here, structural, magnetic, and optical properties of highly anisotropic 2D van der Waals antiferromagnets that uniquely host spin chains are explored. First‐principle calculations reveal that the weakest interaction is interchain, leading to essentially 1D magnetic behavior in each layer. With the additional degree of freedom arising from its anisotropic structure, the structure is engineered by alloying, varying the 1D spin chain lengths using electron beam irradiation, or twisting for localized patterning, and spin textures are calculated, predicting robust stability of the antiferromagnetic ordering. Comparing with other spin chain magnets, these materials are anticipated to bring fresh perspectives on harvesting low‐dimensional magnetism.

1D magnetism↗
DOE OSTI2021

Electron–Phonon and Spin–Lattice Coupling in Atomically Thin Layers of MnBi 2 Te 4

MnBi 2 Te 4 represents a new class of magnetic topological insulators in which novel quantum phases emerge at temperatures higher than those found in magnetically doped thin films. Here in this paper, we investigate how couplings between electron, spin, and lattice are manifested in the phonon spectra of few-septuple-layer thick MnBi 2 Te 4 . After categorizing phonon modes by their symmetries, we study the systematic changes in frequency, line width, and line shape of a spectrally isolated A1g mode. The electron–phonon coupling increases in thinner flakes as manifested in a broader phonon line width, which is likely due to changes of the electron density of states. In 4- and 5-septuple thick samples, the onset of magnetic order below the Néel temperature is concurrent with a transition to an insulating state. We observe signatures of a reduced electron–phonon scattering across this transition as reflected in the reduced Fano parameter. Finally, spin–lattice coupling is measured and modeled from temperature-dependent phonon frequency.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dispersion of surface-modified, aggregated, fumed silica in polymer nanocomposites

Surface modification of model silica to enhance compatibility in nanocomposites has been widely studied. In addition to model spherical silica, several authors have investigated the impact of surface conditions on compatibility in commercial aggregated carbon black and silica. Here, dispersion is investigated for a series of nanocomposites produced from commercially modified fumed silica mixed with styrene butadiene rubber, polystyrene, and polydimethylsiloxane. Surface modification includes variation in surface hydroxyl content, siloxane, and silane treatment. Qualitatively, hydroxyl groups on the silica surface are considered incompatible with non-polar polymers, while methyl groups are compatible with oleophilic polymers. X-ray scattering was used to analyze the filler aggregate structure before and after dispersion, and the second virial coefficient was used to quantify nanodispersion. The content of surface moieties was determined from Fourier-transform infrared spectroscopy. It is observed that modified silica can display mean field or specific interactions as reflected by the presence of a correlation peak in x-ray scattering. For systems with specific interactions, a critical ordering concentration is observed related to the free energy change for structuring. A van der Waals model was used to model the second virial coefficient as a function of accumulated strain, yielding the excluded volume and an energetic term. The excluded volume could be predicted from the structural information, and the bound polymer layer was directly related to the surface methyl content, whereas the energetic term was found to synergistically depend on both the methyl and hydroxyl surface content.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Self-assembled nanocolumns in Bi 2 Se 3 grown by molecular beam epitaxy

Layered van der Waals (vdW) materials grown by physical vapor deposition techniques are generally assumed to have a weak interaction with the substrate during growth. This leads to films with relatively small domains that are usually triangular and a terraced morphology. In this paper, we demonstrate that Bi 2 Se 3 , a prototypical vdW material, will form a nano-column morphology when grown on GaAs(001) substrates. This morphology is explained by a relatively strong film/substrate interaction, long adatom diffusion lengths, and a high reactive selenium flux. In conclusion, this discovery paves the way toward growth of self-assembled vdW structures even in the absence of strain.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Predicting the binding affinity of ligands to protein pockets is key in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a range of attractive and repulsive electronic interactions during binding. Accurately accounting for all interactions requires robust quantum-mechanical (QM) benchmarks, which are scarce for ligand-pocket systems. Additionally, disagreement between “gold standard” Coupled Cluster (CC) and Quantum Monte Carlo (QMC) methods casts doubt on many benchmarks for larger non-covalent systems. We introduce the “QUantum Interacting Dimer” (QUID) benchmark framework containing 170 non-covalent (non-)equilibrium systems modeling chemically and structurally diverse ligand-pocket motifs. Symmetry-adapted perturbation theory shows that QUID broadly covers non-covalent binding motifs and energetic contributions. Robust binding energies are obtained using complementary CC and QMC methods, achieving agreement of 0.5 kcal/mol. The benchmark data analysis reveals that several dispersion-inclusive density functional approximations provide accurate energy predictions, though their atomic van der Waals forces differ in magnitude and orientation. Contrarily, semiempirical methods and empirical force fields require improvements in capturing non-covalent interactions (NCIs) for out-of-equilibrium geometries. The wide span of NCIs, highly accurate interaction energies, and analysis of molecular properties take QUID beyond the “gold standard” for QM benchmarks of ligand-protein systems.

Puleva, Mirela [University of Luxembourg, Luxembou↗
DOE OSTI2023

Electronic Structure of Above-Room-Temperature van der Waals Ferromagnet Fe 3 GaTe 2

Fe 3 GaTe 2 , a recently discovered van der Waals ferromagnet, demonstrates intrinsic ferromagnetism above room temperature, necessitating a comprehensive investigation of the microscopic origins of its high Curie temperature ($T$ C ). In this study, we reveal the electronic structure of Fe 3 GaTe 2 in its ferromagnetic ground state using angle-resolved photoemission spectroscopy and density functional theory calculations. Our results establish a consistent correspondence between the measured band structure and theoretical calculations, underscoring the significant contributions of the Heisenberg exchange interaction ($J$ ex ) and magnetic anisotropy energy to the development of the high-$T$ C ferromagnetic ordering in Fe 3 GaTe 2 . Intriguingly, we observe substantial modifications to these crucial driving factors through doping, which we attribute to alterations in multiple spin-splitting bands near the Fermi level. In conclusion, these findings provide valuable insights into the underlying electronic structure and its correlation with the emergence of high-$T$ C ferromagnetic ordering in Fe 3 GaTe 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effective Modulation of Interlayer Excitons in WSe 2 /WS 2 Heterostructures by Plasmon–Exciton Interaction

Effective charge transfer and carrier separation at the interface are paramount for optimizing the performance of devices based on van der Waals heterostructures. In this investigation, surface plasmons generated by gold nanoparticles are employed to modulate the photocarrier dynamics in WSe 2 /WS 2 heterostructures. The results of pump-probe measurements reveal that the efficiency of carrier transfer across the WSe 2 /WS 2 heterostructure interface can be significantly enhanced via energy transfer mechanisms mediated by gold plasmons. Moreover, the electric field engendered by the plasmonic oscillations can modulate the dipole moment of the interlayer exciton. These well-aligned excitons avoid the annihilation and the extension of the lifetime of the excitons with increased pump power is realized by screening effect. The findings presented herein offer valuable insights for the active manipulation of charge transfer and extend our understanding of the integral role played by plasmon-exciton coupling in mediating charge separation in van der Waals heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Excitons in van der Waals magnetic materials

Two-dimensional magnetic semiconductors provide a unique platform where long-range magnetic order coexists with strongly bound excitons. Because excitonic states and magnetic moments originate from the same electronic orbitals and couple via intrinsic exchange interactions, optical excitations in these systems exhibit pronounced sensitivity to magnetic order. Recent experiments show unusually strong magneto-optical responses and direct exciton–magnon coupling, establishing new routes for controlling light–matter interactions with spin degrees of freedom. Here, this Review surveys key developments, focusing on representative material systems, experimental signatures, and theoretical frameworks used to describe these phenomena. We conclude with perspectives on how this rapidly evolving field could enable next-generation optoelectronic and quantum technologies leveraging the coupled dynamics of light, charge and spin.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Localized Excitons in NbSe 2 -MoSe 2 Heterostructures

Neutral and charged excitons (trions) in atomically thin materials offer important capabilities for photonics, from ultrafast photodetectors to highly efficient light-emitting diodes and lasers. Recent studies of van der Waals (vdW) heterostructures comprised of dissimilar monolayer materials have uncovered a wealth of optical phenomena that are predominantly governed by interlayer interactions. Here, we examine the optical properties in NbSe 2 -MoSe 2 vdW hetero- structures, which provide an important model system to study metal–semiconductor interfaces, a common element in optoelectronics. Through low-temperature photoluminescence (PL) microscopy, we discover a sharp emission feature, L1, that is localized at the NbSe 2 -capped regions of MoSe 2 . L1 is observed at energies below the commonly studied MoSe 2 excitons and trions and exhibits temperature- and power-dependent PL consistent with exciton localization in a confining potential. This PL feature is robust, observed in a variety of samples fabricated with different stacking geometries and cleaning procedures. Using first-principles calculations, we reveal that the confinement potential required for exciton localization naturally arises from the in-plane band bending due to the changes in the electron affinity between pristine MoSe 2 and NbSe 2 -MoSe 2 heterostructure. Here, we discuss the implications of our studies for atomically thin optoelectronics devices with atomically sharp interfaces and tunable electronic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Spin wave theory for the triaxial magnetic anisotropy 2D van der Waals antiferromagnet CrSBr

The magnetic properties of two-dimensional (2D) materials have been attracting increasing attention in recent years due to their unique behavior and possible applications in new devices. One material of great interest is the 2D van der Waals (vdW) crystal CrSBr, which exhibits antiferromagnetic (AF) order at low temperatures due to an interlayer AF exchange interaction. Here, we present a full quantum spin-wave theory for vdW crystals considering one interlayer and three intralayer exchange interactions, and triaxial magnetic anisotropy. The fits of the theoretical results to antiferromagnetic resonance measurements and inelastic neutron scattering data in CrSBr yield reliable values for the seven interaction parameters that can be used to calculate other properties of this interesting material.

2D materials↗
DOE OSTI2023

Proximity-enhanced valley Zeeman splitting at the WS 2 /graphene interface

The valley Zeeman physics of excitons in monolayer transition metal dichalcogenides provides valuable insight into the spin and orbital degrees of freedom inherent to these materials. Being atomically-thin materials, these degrees of freedom can be influenced by the presence of adjacent layers, due to proximity interactions that arise from wave function overlap across the 2D interface. Here, we report 60 T magnetoreflection spectroscopy of the A- and B- excitons in monolayer WS 2 , systematically encapsulated in monolayer graphene. While the observed variations of the valley Zeeman effect for the A- exciton are qualitatively in accord with expectations from the bandgap reduction and modification of the exciton binding energy due to the graphene-induced dielectric screening, the valley Zeeman effect for the B- exciton behaves markedly different. We investigate prototypical WS 2 /graphene stacks employing first-principles calculations and find that the lower conduction band of WS 2 at the <?CDATA $K/K^{^{\prime}}$?> K / K ′ valleys (the <:tex-math><?CDATA $\mathrm{CB}^-$?> C B − band) is strongly influenced by the graphene layer on the orbital level. Specifically, our detailed microscopic analysis reveals that the conduction band at the Q point of WS 2 mediates the coupling between <?CDATA $\mathrm{CB}^-$?> C B − and graphene due to resonant energy conditions and strong coupling to the Dirac cone. This leads to variations in the valley Zeeman physics of the B- exciton, consistent with the experimental observations. Our results therefore expand the consequences of proximity effects in multilayer semiconductor stacks, showing that wave function hybridization can be a multi-step energetically resonant process, with different bands mediating the interlayer interactions. Such effects can be further exploited to resonantly engineer the spin-valley degrees of freedom in van der Waals and moiré heterostructures.

36 MATERIALS SCIENCE↗