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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Determining the complex second-order optical susceptibility in macroscale van der Waals heterobilayers

In this work, we report on the experimental characterization of the second-order susceptibility in MoSe 2 /WS 2 heterobilayers, including their hidden complex phases. To this end, we developed a heterodyne-detection scheme for second-harmonic generation and applied it to macroscale heterobilayer samples prepared using the gold-tape exfoliation method. The heterodyne scheme enabled us to distinguish the relative orientation of the crystal domains, and furthermore, it allowed us to characterize the complex phases of the susceptibility relative to a reference quartz sample. By comparing the results from the monolayer regions and the heterobilayer region over several hundred microns of the sample area, we determined that the contribution of interlayer effects to second-harmonic generation is within the experimental uncertainty arising from the sample inhomogeneity. The results here provide fundamental quantitative information necessary for the precise design of nanophotonic systems based on stacking engineering.

2D materials↗
DOE OSTI2025

Reduced thermal resistance of Al-rich AlGaN HEMTs via top-side diamond integration

We report back-end-of-line growth of nanocrystalline diamond (NCD) on ultrawide bandgap (UWBG) high Al content aluminum gallium nitride (AlGaN) channel high electron mobility transistors for thermal management. A thin (∼15 nm) silicon nitride (SiN x ) interlayer was deposited to protect the device surface before performing a low temperature (500 °C) NCD growth process in an attempt to protect the gates on these fully fabricated devices. Notably, atomic force microscopy showed that the maximum lateral grain size exceeded 300 nm even though the film thickness was ∼250 nm. Comparing electrical (DC) performance before and after NCD growth, the gate leakage increased by ∼10 2 after NCD growth. Despite the lower NCD growth temperature, intermixing of the Ni and Au was observed in the Schottky gate metal stack; however, we believe there is another mechanism, possibly hydrogen-related, that is responsible for the measured increase in gate leakage. Regarding thermal management, the device-level thermal resistance (quantified using the average gate temperature rise measured by thermoreflectance imaging) was reduced by 29% through the incorporation of the top-side diamond film. Using time-domain thermoreflectance, the thermal conductivity of the ≈250 nm thick NCD film was measured to be 45 ± 25 W m −1 K −1 . This is expected to be at least 5× greater than the thermal conductivity of the thin disordered AlGaN alloy. There could also be a coupled electrothermal component contributing to the reduced temperature rise from electric field spreading and consequent heat spreading. This study demonstrates a promising first step toward device-level thermal management of high power UWBG Al-rich AlGaN devices.

Lundh, James Spencer [U.S. Naval Research Laborato↗
DOE OSTI2026

Hofstadter butterfly and quantum transport benchmarks in PVA-exfoliated graphene heterostructures

Polymer exposure during van der Waals heterostructure fabrication is widely regarded as compromising the integrity of the electronic system required for hosting emergent quantum physics. This assumption has persisted largely because electronic benchmarking of heterostructures from polymer-exposed graphene has remained limited to only foundational transport metrics, such as mobility and charge inhomogeneity. Here, we challenge this assumption by establishing that graphene heterostructures produced by polyvinyl alcohol (PVA)-assisted exfoliation and encapsulated in hexagonal boron nitride using elevated-temperature lamination satisfy demanding quantum transport benchmarks. Beyond exhibiting ultra-high mobility and ballistic transport, these heterostructures yield quantum scattering times comparable to the best polymer-free devices. Most demanding of all, moiré superlattices from PVA-exposed graphene exhibit Hofstadter butterfly spectra, confirming spatially uniform interlayer coupling across the device area. These results establish that PVA exposure is compatible with low-disorder electronic systems, relaxing the trade-off between scalable fabrication and low-disorder quantum transport. This study motivates further development of polymer-assisted assembly with engineered residue-removal protocols.

36 MATERIALS SCIENCE↗
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 OSTI2021

Moiréless correlations in ABCA graphene

Atomically thin van der Waals materials stacked with an interlayer twist have proven to be an excellent platform toward achieving gate-tunable correlated phenomena linked to the formation of flat electronic bands. In this work we demonstrate the formation of emergent correlated phases in multilayer rhombohedral graphene––a simple material that also exhibits a flat electronic band edge but without the need of having a moiré superlattice induced by twisted van der Waals layers. We show that two layers of bilayer graphene that are twisted by an arbitrary tiny angle host large (micrometer-scale) regions of uniform rhombohedral four-layer (ABCA) graphene that can be independently studied. Scanning tunneling spectroscopy reveals that ABCA graphene hosts an unprecedentedly sharp van Hove singularity of 3–5-meV half-width. We demonstrate that when this van Hove singularity straddles the Fermi level, a correlated many-body gap emerges with peak-to-peak value of 9.5 meV at charge neutrality. Mean-field theoretical calculations for model with short-ranged interactions indicate that two primary candidates for the appearance of this broken symmetry state are a charge-transfer excitonic insulator and a ferrimagnet. Finally, we show that ABCA graphene hosts surface topological helical edge states at natural interfaces with ABAB graphene which can be turned on and off with gate voltage, implying that small-angle twisted double-bilayer graphene is an ideal programmable topological quantum material.

42 ENGINEERING↗
DOE OSTI2021

Spin-textured Chern bands in AB-stacked transition metal dichalcogenide bilayers

Significance The long-wavelength moiré superlattices in twisted two-dimensional (2D) structures have emerged as a highly tunable platform for strongly correlated electron physics. In this work, we reveal the displacement field–induced topological moiré bands in AB-stacked transition-metal dichalcogenide (TMD) heterobilayer M o T e 2 / W S e 2 . Valley-contrasting Chern bands with nontrivial spin texture are formed from interlayer hybridization between M o T e 2 and W S e 2 bands of nominally opposite spins. The general mechanism for band inversion we uncovered in AB-stacked TMD bilayers is quite robust and can be applied to other material combinations as well. Our study establishes a recipe for creating topological bands in AB-stacked TMD bilayers in general, which provides a highly tunable platform for realizing quantum-spin Hall and interaction-induced quantum anomalous Hall effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Cation reordering instead of phase transitions: Origins and implications of contrasting lithiation mechanisms in 1D ζ- and 2D α-V 2 O 5

Substantial improvements in cycle life, rate performance, accessible voltage, and reversible capacity are required to realize the promise of Li-ion batteries in full measure. Here, we have examined insertion electrodes of the same composition (V 2 O 5 ) prepared according to the same electrode specifications and comprising particles with similar dimensions and geometries that differ only in terms of their atomic connectivity and crystal structure, specifically two-dimensional (2D) layered α-V 2 O 5 that crystallizes in an orthorhombic space group and one-dimensional (1D) tunnel-structured ζ-V 2 O 5 crystallized in a monoclinic space group. By using particles of similar dimensions, we have disentangled the role of specific structural motifs and atomistic diffusion pathways in affecting electrochemical performance by mapping the dynamical evolution of lithiation-induced structural modifications using ex situ scanning transmission X-ray microscopy, operando synchrotron X-ray diffraction measurements, and phase-field modeling. We find the operation of sharply divergent mechanisms to accommodate increasing concentrations of Li-ions: a series of distortive phase transformations that result in puckering and expansion of interlayer spacing in layered α-V 2 O 5 , as compared with cation reordering along interstitial sites in tunnel-structured ζ-V 2 O 5 . By alleviating distortive phase transformations, the ζ-V 2 O 5 cathode shows reduced voltage hysteresis, increased Li-ion diffusivity, alleviation of stress gradients, and improved capacity retention. The findings demonstrate that alternative lithiation mechanisms can be accessed in metastable compounds by dint of their reconfigured atomic connectivity and can unlock substantially improved electrochemical performance not accessible in the thermodynamically stable phase.

25 ENERGY STORAGE↗
DOE OSTI2024

Torsional force microscopy of van der Waals moirés and atomic lattices

In a stack of atomically thin van der Waals layers, introducing interlayer twist creates a moiré superlattice whose period is a function of twist angle. Changes in that twist angle of even hundredths of a degree can dramatically transform the system’s electronic properties. Setting a precise and uniform twist angle for a stack remains difficult; hence, determining that twist angle and mapping its spatial variation is very important. Techniques have emerged to do this by imaging the moiré, but most of these require sophisticated infrastructure, time-consuming sample preparation beyond stack synthesis, or both. In this work, we show that torsional force microscopy (TFM), a scanning probe technique sensitive to dynamic friction, can reveal surface and shallow subsurface structure of van der Waals stacks on multiple length scales: the moirés formed between bi-layers of graphene and between graphene and hexagonal boron nitride (hBN) and also the atomic crystal lattices of graphene and hBN. In TFM, torsional motion of an Atomic Force Microscope (AFM) cantilever is monitored as it is actively driven at a torsional resonance while a feedback loop maintains contact at a set force with the sample surface. TFM works at room temperature in air, with no need for an electrical bias between the tip and the sample, making it applicable to a wide array of samples. It should enable determination of precise structural information including twist angles and strain in moiré superlattices and crystallographic orientation of van der Waals flakes to support predictable moiré heterostructure fabrication.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Emergent ferromagnetism and unusual irreversible magnetoresistance in an intercalated van der Waals antiferromagnet

Orthorhombic air-stable two-dimensional (2D) antiferromagnet (AFM) CrSBr has attracted much research interest lately thanks to its rich magnetic behaviors together with its remarkable electronic, excitonic, and polaritonic properties. Here, we report a reliable electrochemical intercalation method by inserting large tetrabutylammonium (TBA + ) ions into CrSBr layers. Magnetically, such intercalation efficiently suppresses the interlayer AFM and induces a ferromagnetic (FM) order with a much-enhanced transition temperature up to 200 K, nearly 70 K higher than the AFM onset of 132 K in pristine CrSBr. Electronically, the TBA + intercalation not only increases the electric conductivity of CrSBr, which is further enhanced by magnetic fields, but also introduces a giant negative irreversible magnetoresistance. This work demonstrates the tunable magnetic and electronic properties of CrSBr as well as their interplay, paving the way for advanced spintronic and magnetic memory devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ion-Exchange Kinetics of Alpha-Zirconium Phosphate Nanoplatelets for Application in Targeted Alpha Therapy

The loading and kinetics of uptake for the inorganic ion-exchange material, α-zirconium phosphate, Zr(HPO 4 ) 2 •H 2 O, were investigated with ions relevant to targeted alpha therapy including natural Cs + (as a surrogate for 221 Fr), natural Bi 3+ (as a surrogate for 213 Bi), and natural La 3+ (as a surrogate for 225 Ac). The narrow interlayer spacing of the α-phase (d = 7.6 Å) was found not to be advantageous with respect to rapid ion exchange, while converting the material to the hydrated Na-phase (d = 12.2 Å) allowed ion exchange to proceed more quickly, reaching equilibrium in under an hour. High loading was achieved for all three ions, at 72 ± 4% for Cs + and 95 ± 5% for La 3+ at pH 3 and 108 ± 10% for Bi 3+ at pH 0.5. Leaching profiles of the loaded materials in a simulated human plasma environment of 10 mM carbonate buffer at pH 7.4 and 37°C, showed negligible release, with less than 1% in all cases. Furthermore, the ion-exchange properties and overall benign nature of zirconium phosphate highlight these materials as a promising platform for a targeted alpha therapy drug-delivery vehicle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High-temperature oxidation of transient-liquid phase bonded Ni-based alloys in 1 bar and 250 bar carbon dioxide

Compact microchannel heat exchanger designs for supercritical CO 2 power cycles are valued for equipment size reduction and increased heat transfer. They can be fabricated via transient-liquid phase (TLP) bonding, which utilizes a lower melting point interlayer for bonding facilitation of etched thin plates. Haynes 230 and 282 TLP bonded stacks were exposed to high-purity CO 2 at 1 bar/700 °C to 4000 h and 250 bar/720 °C (supercritical) to 1500 h. All samples obeyed parabolic kinetics after an oxide buildup stage of 500-1000 h. Mass gains were similar for the base and TLP bonded alloys, and oxide thicknesses and scales did not significantly differ around the TLP bond regions. Furthermore, there were some slight oxide compositional differences for the H282 TLP samples at 250 bar. There was a slight pressure effect on mass gain, as samples exposed at the higher pressure experienced higher initial mass gains, but then slower continued oxide growth.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic interactions and spin excitations in van der Waals ferromagnet VI 3

Using a combination of density functional theory (DFT) and spin-wave theory methods, we investigate the magnetic interactions and spin excitations in semiconducting VI 3 . Exchange parameters of monolayer, bilayer, and bulk forms are evaluated by mapping the magnetic energies of various spin configurations, calculated using DFT + U, onto the Heisenberg model. The intralayer couplings remain largely unchanged in three forms of VI 3 , while the interlayer couplings show stronger dependence on the dimensionality of the materials. We calculate the spin-wave spectra within a linear spin-wave theory and discuss how various exchange parameters affect the magnon bands. Here, the magnon–magnon interaction is further incorporated, and the Curie temperature is estimated using a self-consistently renormalized spin-wave theory. To understand the roles of constituent atoms on magnetocrystalline anisotropy energy (MAE), we resolve MAE into sublattices and find that a strong negative V-I inter-sublattice contribution is responsible for the relatively small easy-axis MAE in VI 3 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Anomalous thickness-dependent electrical conductivity in van der Waals layered transition metal halide, Nb 3 Cl 8

Understanding the electronic transport properties of layered, van der Waals transition metal halides (TMHs) and chalcogenides is a highly active research topic today. Of particular interest is the evolution of those properties with changing thickness as the 2D limit is approached. Here, we present the electrical conductivity of exfoliated single crystals of the TMH, cluster magnet, Nb 3 Cl 8 , over a wide range of thicknesses both with and without hexagonal boron nitride (hBN) encapsulation. The conductivity is found to increase by more than three orders of magnitude when the thickness is decreased from 280 µm to 5 nm, at 300 K. At low temperatures and below ~50 nm, the conductance becomes thickness independent, implying surface conduction is dominating. Temperature dependent conductivity measurements indicate Nb 3 Cl 8 is an insulator, however, the effective activation energy decreases from a bulk value of 310 meV to 140 meV by 5 nm. X-ray photoelectron spectroscopy (XPS) shows mild surface oxidation in devices without hBN capping, however, no significant difference in transport is observed when compared to the capped devices, implying the thickness dependent transport behavior is intrinsic to the material. A conduction mechanism comprised of a higher conductivity surface channel in parallel with a lower conductivity interlayer channel is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Absence of long-range magnetic order in lithium-containing honeycombs in the Li–Cr–Sb(Te)–O phases

Li 3 ((LiCr)(Te/Sb))O 6 compounds where Cr atoms along with Li and Te or Sb are part of a honeycomb and are studied using magnetic susceptibility, specific heat, x-ray photoelectron spectroscopy and neutron diffraction. The oxides stoichiometries as determined from the neutron diffraction studies are Li 4.47 Cr 0.53 TeO 6 and Li 3.88 Cr 1.12 SbO 6 with a stable oxidation state of +3 for Cr. Both the compounds crystallize in space group C2/m with intermixing of cations at the 4g sites leaving the 2a sites preferentially for Te or Sb. Again, the Li + ions alone predominantly occur in the interlayer sites. Both the compounds show a broad anomaly in specific heat at 8 K, which is robust against 8 T. A corresponding anomaly is absent in the magnetic susceptibility but recovers from its derivative, dχ(T)/dT. Here, we ascertain the magnetic anomaly temperatures (T a ) of Li 4.47 Cr 0.53 TeO 6 and Li 3.88 Cr 1.12 SbO 6 as 5.9 K and 6.7 K respectively from specific heat. Although the physical properties indicated a low temperature anomaly, neutron diffraction data did not reveal a magnetic signal or a structural anomaly down to 1.5 K. This rules out a conventional long-range ordered magnetic ground state in either compounds. Combining the results from specific heat, neutron diffraction and electron paramagnetic resonance, we put forth a scenario of depleted honeycomb lattice of Cr 3+ with predominant short-range magnetic correlations as the magnetic ground states of the title compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

First-principles calculation of gate-tunable ferromagnetism in magic-angle twisted bilayer graphene under pressure

Magic-angle twisted bilayer graphene (MATBG) is notable as a highly tunable platform for investigating strongly correlated phenomena such as unconventional superconductivity and quantum spin liquids, due to easy control of doping level through gating and sensitive dependence of the magic angle on hydrostatic pressure. Experimental observations of correlated insulating states, unconventional superconductivity and ferromagnetism in MATBG indicate that this system exhibits rich exotic phases. In this work, using density functional theory calculations in conjunction with the effective screening medium method, we find the MATBG under pressure at a twisting angle of 2.88 °and simulate how its electronic states evolve when doping level and electric field perpendicular to plane are tuned by gating. Our calculations show that, at doping levels between two electrons and four holes per moiré unit cell, a ferromagnetic (FM) solution with spin density localized at AA stacking sites is lower in energy than the nonmagnetic solution. The magnetic moment of this FM state decreases with both electron and hole doping and vanishes at four electrons/holes doped per moiré unit cell. Hybridization between the flat bands at the Fermi level and the surrounding dispersive bands can take place at finite doping. On increasing the out-of-plane electric field at zero doping, a transition from the FM state to the nonmagnetic one is seen. An investigation of impurity effects shows that both absorption of O 2 molecules and occurrence of Stone–Wales impurities suppress the FM state, and the mechanisms are understood from our calculations. We also analyze the interlayer bonding character due to flat bands via Wannier functions. Finally, we report trivial band topology of the flat bands in the FM state at a certain doping level.

Physics↗
DOE OSTI2025

Tuning magnetism in Ising-type van der Waals magnet FePS 3 by lithium intercalation

Recently, layered transition metal thiophosphate MPX 3 (M = transition metals, X = S or Se) have gained significant attention because of their rich magnetic, optical, and electronic properties. Specifically, the diverse magnetic structures and the robustness of magnetism in the two-dimensional (2D) limit have made them prominent candidates to study 2D magnetism. Numerous efforts such as substitutions and interlayer intercalations have been adopted to tune the magnetic properties of these materials, which has greatly deepened the understanding of the underlying mechanisms that govern the properties. In this work, we focus on modifying the magnetism of Ising-type antiferromagnet FePS 3 using electrochemical lithium intercalation. Furthermore, our work demonstrate the effectiveness of electrochemical intercalation as a controllable tool to modulating magnetism, including tuning magnetic ordering temperature and inducing low temperature spin-glass state, offering an approach for implementing this material into applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Insight the process of hydrazine gas adsorption on layered WS 2 : a first principle study

The process of hydrazine gas adsorption on layered WS 2 has been systematically studied from first principle calculations. Our results demonstrate that this adsorption process is exothermic, and hydrazine molecules are physically adsorbed. The layer-dependent adsorption energy and interlayer separation induced by van der Waals interaction exerted by hydrazine molecules lead to the difficulty in desorbing hydrazine molecules from layered WS 2 as the number of layers increases. The most interesting finding is the emergence of localized impurity states below the Fermi level upon the hydrazine adsorption, irrespective of the number of WS 2 layers, resulting in a significant effect on the band structures and subsequently changing its electrical conductivity. Furthermore, a layer-dependent small charge transfer occurs between hydrazine and layered WS 2 , leading to a charge redistribution and considerable polarization in the adsorbed systems. The existence of defects and the humidity, on the other hand, influences the sensitivity of layered WS 2 to the hydrazine adsorption. Here, obtained results show that a perfectly layered WS 2 might be a promising candidate as an efficient nanosensor to detect such toxic gas in dry environment.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Prediction of strain, inter-layer interaction and critical current in CORC ® wires under axial strain by T-A modeling

Superconducting conductors on round core (CORC ® ) cables and wires can meet the needs of large high-field magnets, such as particle accelerators and compact nuclear fusion machines, due to their simple cabling process, high current-carrying capacity and reliable operation under high mechanical stresses. Many high-field magnets require CORC ® cables to carry a current of thousands of amperes in a background magnetic field exceeding 20 T. As a result, the large electromagnetic forces will deform the cable in the axial direction due to hoop stress and in the transverse direction by compressive stress. Therefore, it is essential to determine the irreversible deformation limit of the CORC ® cable under axial tensile load and optimize the cabling parameters to potentially extend this limit. Analytical and numerical methods are developed to assess the performance degradation of CORC ® wires under axial tensile load. The strain level, interlayer contact pressure and friction and their impact on the critical current are calculated by combining the mechanical response and the T-A method. Analyzing the results shows that the winding angle of the tape and the Poisson’s ratio of the inner core are key factors affecting the irreversible tensile strain limit of CORC ® wires. The smaller the winding angle and the higher the Poisson’s ratio of the inner core, the higher the irreversible tensile strain limit. For multi-layer CORC ® wires, the initial contact pressure caused by the cabling process must also be considered. The inter-layer interaction is coupled with the tape strain of each layer. The results of this research can serve as a basis for optimizing and designing CORC ® wires with extended irreversible strain limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗