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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bichromatic moiré superlattices for tunable quadrupolar trions and correlated states

Moiré superlattices in transition metal dichalcogenide heterostructures provide a platform to engineer many-body interactions. Here, we realize a bichromatic moiré superlattice in an asymmetric WSe2/WS2/WSe2 heterotrilayer by combining R- and H-stacked bilayers with mismatched moiré wavelengths. This structure hosts fermionic quadrupolar moiré trions—interlayer excitons bound to an opposite-layer hole—with vanishing dipole moments. These trions arise from hybridized moiré potentials enabling multiple excitonic orbitals with tunable interlayer coupling, allowing control of excitonic and electronic ground states. We show that an out-of-plane electric field could effectively reshape moiré excitons and interlayer-intralayer electron correlations, driving a transition from interlayer to intralayer Mott states with enhanced Coulomb repulsion. The asymmetric stacking further enriches excitonic selection rules, broadening opportunities for spin-photon engineering. Our results demonstrate bichromatic moiré superlattices as a reconfigurable platform for emergent quantum states, where quadrupolar moiré trion emission may enable coherent and entangled quantum light manipulation.

Chen, Mingfeng [Washington University in St. Louis↗
DOE OSTI2025

Stacking polymorphism of PtSe 2 : its implication to layer-dependent metal-insulator transitions

Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examine the structural stability and interlayer binding properties of PtSe 2 . Our DMC study reveals that AA and AB-r bilayer stacking modes are nearly degenerate, highlighting the significant role of interlayer hybridization in offsetting the energy cost due to larger interlayer separations in the AB-r mode. Additionally, our DMC-benchmarked DFT calculations with the r 2 SCAN+rVV10 functional uncover pronounced stacking polymorphism in few-layer PtSe 2 , driven by degenerate AA and AB-r interfaces, which leads to substantial band gap variations across different stacking configurations. This polymorphism, along with selenium vacancies, influences a layer-dependent metal-insulator transition observed in few-layer PtSe 2 . Our findings emphasize the importance of both van der Waals interactions and interlayer hybridization in determining the phase stability and electronic properties of PtSe 2 , advancing our understanding of its fundamental properties and refining theoretical models for practical applications in nanoelectronic devices.

Electronic materials↗
DOE OSTI2021

Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections

In this work, we benchmark calculated interlayer spacings, average topotactic voltages, thermodynamic stabilities, and band gaps in layered lithium transition-metal oxides (TMOs) and their de-lithiated counterparts, which are used in lithium-ion batteries as positive electrode materials, against available experimental data. Specifically, we examine the accuracy of properties calculated within density functional theory (DFT) using eight different treatments of electron exchange-correlation: the strongly constrained and appropriately normed (SCAN) and Perdew–Burke–Ernzerhof (PBE) density functionals, Hubbard-U-corrected SCAN and PBE (i.e., SCAN+U and PBE+U), and SCAN(+U) and PBE(+U) with added long-range dispersion (D) interactions (i.e., DFT(+U)+D). van der Waals interactions are included respectively via the revised Vydrov-Van Voorhis (rVV10) for SCAN(+U) and the DFT-D3 for PBE(+U). We find that SCAN-based functionals predict larger voltages due to an underestimation of stability of the MO2 systems, while also predicting smaller interlayer spacings compared to their PBE-based counterparts. Furthermore, adding dispersion corrections to PBE has a greater effect on voltage predictions and interlayer spacings than with SCAN, indicating that DFT-SCAN – despite being a ground-state theory – fortuitously captures some short and medium-range dispersion interactions better than PBE. While SCAN-based and PBE-based functionals yield qualitatively similar band gap predictions, there is no significant quantitative improvement of SCAN-based functionals over the corresponding PBE-based versions. Finally, we expect SCAN-based functionals to yield more accurate property predictions than the respective PBE-based functionals for most TMOs, given SCAN's stronger theoretical underpinning and better predictions of systematic trends in interlayer spacings, intercalation voltages, and band gaps obtained in this work.

25 ENERGY STORAGE↗
DOE OSTI2025

Charge transfer in transition metal dichalcogenide alloy heterostructures

Two-dimensional (2D) transition metal dichalcogenides and their alloys provide a unique platform for exploring interlayer charge transfer in van der Waals heterostructures. These structures are crucial for advancing the next-generation electronic, optoelectronic, and quantum devices. In this study, interlayer charge transfer in heterostructures composed of MoSe 2 , MoS 2 , and their alloy, MoSSe, is investigated using transient absorption, Raman, and photoluminescence spectroscopy. The experimental results reveal that electron transfer in the alloy heterostructures, MoSSe/MoS 2 and MoSe 2 /MoSSe, is faster than in the pure MoSe 2 /MoS 2 heterostructure, despite the smaller conduction band offsets of the alloy systems. Raman spectroscopy confirms that alloy layers support phonon modes matching those of the pure layers, aligning with theoretical models of phonon-assisted interlayer charge transfer. Additionally, efficient hole transfer is observed in both alloy heterostructures. The findings suggest transition metal dichalcogenides alloys can be used for engineering heterostructures with desired charge transfer properties. By leveraging compositionally tunable band gaps and optical properties, alloy-based heterostructures offer opportunities for designing tailored materials suitable for diverse applications such as photodetectors, light-emitting devices, and flexible electronics. Furthermore, the ultrafast charge transfer observed in these systems provides insights into the fundamental mechanisms governing interlayer interactions in 2D materials.

2D material↗
DOE OSTI2021

Superposition of intra- and inter-layer excitons in twistronic MoSe 2 /WSe 2 bilayers probed by resonant Raman scattering

Abstract Hybridisation of electronic bands of two-dimensional materials, assembled into twistronic heterostructures, enables one to tune their optoelectronic properties by selecting conditions for resonant interlayer hybridisation. Resonant interlayer hybridisation qualitatively modifies the excitons in such heterostructures, transforming these optically active modes into superposition states of interlayer and intralayer excitons. For MoSe 2 /WSe 2 heterostructures, strong hybridization of both single particle and excitonic states can occur via single particle tunnelling. Here we use resonance Raman scattering to provide direct evidence for the hybridisation of excitons in twistronic MoSe 2 /WSe 2 structures, by observing scattering of specific excitons by phonons in both WSe 2 and MoSe 2 . We also demonstrate that resonance Raman scattering spectroscopy opens up a wide range of possibilities for quantifying the layer composition of the superposition states of the exciton and the interlayer hybridisation parameters in heterostructures of two-dimensional materials.

Materials Science↗
DOE OSTI2025

Atomistic Modeling of the Interphase Structure between Alumina and Al12Fe2Cr Quasicrystal Approximant

Molecular dynamics simulations are performed to study the stability of an fcc metallic interlayer phase between an iron aluminide quasicrystal approximant (QCA) phase (84.2 Al, 5.7 Fe, 5.4 Ni, and 4.7 at.% Cr) and aluminum oxides (α-Al 2 O 3 and γ-Al 2 O 3 ). The presence of the interlayer phase was experimentally observed in some regions of the inner diameter surface of a TPBAR cladding tube. The simulations employed existing many-body (MEAM and EAM) interatomic potentials to describe atomic interactions in the interlayer and QCA phases, and Buckingham+Coulomb pair interactions for the alumina and between the alumina and the QCA (or fcc). Interface systems of QCA/alumina, fec/alumina, and QCA/fcc are modeled and the fracture energy of the interfaces is calculated. Based on the fracture energies, for the γ-Al 2 O 3 , both MEAM and EAM suggest that the fcc interlayer phase would not form. For the α-Al 2 O 3 , the MEAM predicts that the fcc phase would form, however, the EAM predicts that it forms only if the α-Al 2 O 3 is Al-terminated at the interface. For the O-terminated α-Al 2 O 3 , the EAM predicts the fcc phase would not form, consistent with the results for γ-Al 2 O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Study on the Thermal Stabilizing Process of Layered Double Hydroxides in PVC Resin

Poly(vinyl chloride) (PVC) is widely used in various fields and requires the use of thermal stabilizers to enhance its thermal stability during processing because of its poor thermal stability. Layered double hydroxides (LDHs) are widely considered to be one kind of highly efficient and environmentally friendly PVC thermal stabilizer. To investigate the thermal stabilizing process of layered double hydroxides (LDHs) in PVC resin, PVC and MgAl-LDHs powders with different interlayer anions (CO 3 2- , Cl - , and NO 3 - ) were physically mixed and aged at 180 °C. The structure of LDHs at different aging times was studied using XRD, SEM, and FT-IR. The results show that the thermal stabilizing process of LDHs on PVC mainly has three stages. In the first stage, the layers of LDHs undergo a reaction with HCl, which is released during the thermal decomposition of PVC. Subsequently, the ion exchange process occurs between Cl - and interlayer CO 3 2- , resulting in the formation of MgAl-Cl-LDHs. Finally, the layers of MgAl-Cl-LDHs react with HCl slowly. During the thermal stabilizing process of MgAl-Cl-LDHs, the peak intensity of XRD reduces slightly, and no new XRD peak emerges. It indicates that only the first step happens for MgAl-Cl-LDHs. The TG-DTA analysis of LDHs indicates that the interaction of LDHs with different interlayer anions has the following order: NO 3 - < CO 3 2- < Cl - , according to the early coloring in the thermal aging test of PVC composites. The results of the thermal aging tests suggest that LDHs with a weak interaction between interlayer anions and layers can enhance the early stability of PVC significantly. Furthermore, the thermal aging test demonstrates that LDHs with high HCl absorption capacities exhibit superior long-term stabilizing effects on PVC resin. This finding provides a valuable hint for designing an LDHs/PVC resin with a novel structure and excellent thermal stability.

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

Tailoring Mesopores and Nitrogen Groups of Carbon Nanofibers for Polysulfide Entrapment in Lithium–Sulfur Batteries

In the current work, we combined different physical and chemical modifications of carbon nanofibers through the creation of micro-, meso-, and macro-pores as well as the incorporation of nitrogen groups in cyclic polyacrylonitrile (CPAN) using gas-assisted electrospinning and air-controlled electrospray processes. We incorporated them into electrode and interlayer in Li–Sulfur batteries. First, we controlled pore size and distributions in mesoporous carbon fibers (mpCNF) via adding polymethyl methacrylate as a sacrificial polymer to the polyacrylonitrile carbon precursor, followed by varying activation conditions. Secondly, nitrogen groups were introduced via cyclization of PAN on mesoporous carbon nanofibers (mpCPAN). We compared the synergistic effects of all these features in cathode substrate and interlayer on the performance Li–Sulfur batteries and used various characterization tools to understand them. Our results revealed that coating CPAN on both mesoporous carbon cathode and interlayer greatly enhanced the rate capability and capacity retention, leading to the capacity of 1000 mAh/g at 2 C and 1200 mAh/g at 0.5 C with the capability retention of 88% after 100 cycles. The presence of nitrogen groups and mesopores in both cathodes and interlayers resulted in more effective polysulfide confinement and also show more promise for higher loading systems.

25 ENERGY STORAGE↗
DOE OSTI2024

Testing Protocol Development for the Fracture Toughness of Parts Built with Big Area Additive Manufacturing

The mechanical testing of additively manufactured parts has largely relied on the existing standards developed for traditional manufacturing. While this approach leverages the investment made in current standards development, it inaccurately assumes that the mechanical response of additive manufacturing (AM) parts is identical to that of parts manufactured through traditional processes. When considering thermoplastic, material extrusion AM, the differences in response can be attributed to an AM part’s inherent inhomogeneity caused by porosity, interlayer zones, and surface texture. Additionally, the interlayer bonding of parts printed with large-scale AM is difficult to adequately assess, as much testing is performed such that stress is distributed across many layer interfaces; therefore, the lack of AM-specific standards to assess interlayer bonding is a significant research gap. To quantify interlayer bonding via fracture toughness, double cantilever beam (DCB) testing has been used for some AM materials, and DCB has been generally used for a variety of materials including metal, wood, and laminates. Mode I DCB testing was performed on thermoplastic matrix composites printed with Big Area Additive Manufacturing (BAAM). Of particular interest was the notch shape and deflection speed during testing. The results examine the differences when using two notch types and three deflection speeds. The testing method introduced by the following paper differentiates itself from the ones described in the standards used by modernizing the methodology. This was conducted with the introduction of Digital Image Correlation (DIC) to gather displacement and load data simultaneously without human intervention.

Polymer Science↗
DOE OSTI2021

Duplex accident tolerant coating for nuclear fuel rods

A method is described for forming duplex layers including an interlayer and a corrosion resistant boundary layer on a nuclear fuel rod cladding tube for use in a water cooled nuclear reactor. The method includes forming, by thermal deposition or physical vapor deposition, on the exterior of a substrate, an inner interlayer with Mo, Ta, W or Nb or other particles, and forming, by thermal deposition or physical vapor deposition, on the interlayer, an outer corrosion resistant layer with particles selected from the group consisting of Cr, a Cr alloy, and combinations thereof. The interlayer prevents eutectic formation between the corrosion resistant layer and the substrate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Improving stability of ALD ZrN thin film coatings over U-Mo dispersion fuel

Atomic layer deposition (ALD) of ZrN is a candidate technology for coating U-Mo dispersion fuel as a diffusion barrier coating. During the early development stages of the coating the ZrN deposition showed to be mechanically unstable and ultimately resulted in spalling. Based on experimental outcomes it was found that instabillity can be eliminated through the introduction of a thin amorphous (a) Al 2 O 3 interlayer coating deposited in between the ~1-μm thick ZrN and the U-Mo. substrate. To elucidate these findings simulations were performed with density functional theory (DFT) to measure work of adhesions at different interfaces while finite element modeling (FEM) was performed to measure the residual stress distribution. DFT indicated that the ZrN coating deposited over (a)-Al 2 O 3 is ~2.5 times stronger when compared to direct deposition over U or UO 2 substrate. While calculations from FEM recognized; (1) large stress concentrations can originate from the irregularly distributed native surface oxides (UO 2 ) over U-Mo and (2) stress concentrations can be reduced if those surface UO 2 can be modified to a uniform layer (achieved after application of a 8 nm (a)-Al 2 O 3 interlayer). These results provided explanations and confirmed the role played by interlayer in eliminating the original mechanical instability of the ZrN.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

In-situ formation of stable interface towards Li-in anode for halide solid-state electrolyte

Halide-based solid-state electrolytes (SSEs) are promising candidates for next-generation all-solid-state lithium batteries (ASSLBs) due to their high ionic conductivity and chemical stability. However, their poor interfacial compatibility with lithium metal anode and Li-In alloy significantly hinder practical application due to the requirement for a protective interlayer. In this study, a novel approach to overcome this limitation is presented by introducing iron (Fe) doping into Li 3 InCl 6 (LIC), which enables direct and stable contact with lithium-indium (Li-In) metal without a protective interlayer. Thermodynamic and computational analyses identified Fe 3+ as a suitable dopant based on its similar reduction potential to In 3+ and structural compatibility within the halide lattice. The synthesized 10 at. % Fe-doped LIC exhibits high phase purity, retained ionic conductivity, and notably improved interfacial stability. Full-cell tests using Fe-LIC achieve over 300 cycles with 80 % capacity retention. At the same time, symmetric Li-In/ Fe-LIC/ Li-In cells sustain over 500 h of operation, representing the first reported long-term cycling of LIC-based ASSLB without a protective interlayer. In conclusion, this work establishes Fe doping as an effective strategy to stabilize halide SSEs of In system against Li-In alloy, thereby simplifying cell architecture and advancing the development of safer, high-performance halide-based solid-state electrolytes.

Halide-based solid-state electrolytes↗
DOE OSTI2024

Insights into the Electrochemical Oxidation and Reduction of Nickel Oxide Surfaces

Surface oxidation/reduction processes, driven by varying electrochemical potentials, can substantially impact catalyst effectiveness and, consequently, electrolyzer performance. Here, this study combines theoretical and experimental approaches to explore the surface redox behavior of nickel oxides, which are cost-effective and efficient catalysts for many electrochemical reactions. Surface Pourbaix diagrams for three different phases of nickel oxides, i.e., nickel hydroxide (Ni(OH) 2 ), nickel oxyhydroxide (NiOOH), and nickel dioxide (NiO 2 ), were constructed using density functional theory-based simulations. Various experimental methods, including cyclic voltammetry, in situ Raman spectroscopy, and electrochemical titration, were employed to probe the surface redox processes of nickel oxide thin films. Our findings indicate that the ABAB stacking sequence of Ni(OH) 2 lacks stability under oxidizing conditions to host the surface oxidation (deprotonation) events, while the AABBCC stacking sequence of NiOOH is energetically favorable due to the presence of interlayer hydrogen bonding. Rapid charge transfer facilitated by interlayer hydrogen bonding accounts for the higher reactivity of partially oxidized/reduced NiOOH (001) surfaces compared to Ni(OH) 2 (001) and NiO 2 (001) surfaces with the same stoichiometry, where interlayer hydrogen bonding is absent. Insights presented in this work can offer guidelines for optimizing operational conditions and tailoring the surface structures and oxidation states of nickel oxides to enhance performance in applications such as electrocatalysis and supercapacitors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers

The evolution of the physical properties of 2D material from monolayer limit to the bulk reveals unique consequences from dimension confinement and provides a distinct tuning knob for applications. Monolayer 1T'-phase transition metal dichalcogenides (1T'-TMDs) with ubiquitous quantum spin Hall (QSH) states are ideal 2D building blocks of various 3D topological phases. However, the stacking geometry has been previously limited to the bulk 1T'-WTe 2 type. Here, the novel 2M-TMDs consisting of translationally stacked 1T'-monolayers are introduced as promising material platforms with tunable inverted bandgaps and interlayer coupling. By performing advanced polarization-dependent angle-resolved photoemission spectroscopy as well as first-principles calculations on the electronic structure of 2M-TMDs, a topology hierarchy is revealed: 2M-WSe 2 , MoS 2 , and MoSe 2 are weak topological insulators (WTIs), whereas 2M-WS 2 is a strong topological insulator (STI). Further demonstration of topological phase transitions by tunning interlayer distance indicates that band inversion amplitude and interlayer coupling jointly determine different topological states in 2M-TMDs. Finally, it is proposed that 2M-TMDs are parent compounds of various exotic phases including topological superconductors and promise great application potentials in quantum electronics due to their flexibility in patterning with 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Shear–Mediated Stabilization of Spin Spiral Order in Multiferroic NiI 2

Type-II multiferroicity from non-collinear spin order is recently explored in the van der Waals material NiI 2 . Despite the importance for improper ferroelectricity, the microscopic mechanism of the helimagnetic order remains poorly understood. Here, the magneto-structural phases of NiI 2 are investigated using resonant magnetic X-ray scattering (RXS) and X-ray diffraction. Two competing magnetic phases are identified. Below 60 K, an incommensurate magnetic reflection (q ≈ [0.143,0,1.49] reciprocal lattice units) is observed which exhibits finite circular dichroism in RXS, signaling the inversion symmetry-breaking helimagnetic ground state. At elevated temperature, in the non-polar phase (60 K < T < 75 K), a distinct q ≈ [0.087,0.087,1.5] magnetic order is observed, attributed to a collinear incommensurate (CI) state. The first-order CI-helix transition is concomitant with a structural transition characterized by a significant interlayer shear, which drives the helimagnetic ground state as evidenced by a mean-field Heisenberg model including interlayer exchange and its coupling to the structural distortion. Furthermore, these findings identify interlayer magneto-structural coupling as the key driver behind multiferroicity in NiI 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Passive Oxide Film Growth Observed On the Atomic Scale

Despite of the ubiquitous presence of passivation on most metal surfaces, the microscopic-level picture of how surface passivation occurs has been hitherto unclear. Using the canonical example of the surface passivation of aluminum, here we employ in situ atomistic transmission electron microscopy observations and computational modeling to disentangle entangled microscopic processes and identify the atomic processes leading to the surface passivation. Based on atomic-scale observations of the layer-by-layer expansion of the metal lattice and its subsequent transformation into the amorphous oxide, it is shown that the surface passivation occurs via a two-stage oxidation process, in which the first stage is dominated by intralayer atomic shuffling whereas the second stage is governed by interlayer atomic disordering upon the progressive oxygen uptake. The first stage can be bypassed by increasing surface defects to promote the interlayer atomic migration that results in direct amorphization of multiple atomic layers of the metal lattice. The identified two-stage reaction mechanism and the effect of surface defects in promoting interlayer atomic shuffling can find broader applicability in utilizing surface defects to tune the mass transport and passivation kinetics, as well as the composition, structure and transport properties of the passivation films.

25 ENERGY STORAGE↗
DOE OSTI2021

Thickness and Spin Dependence of Raman Modes in Magnetic Layered Fe 3 GeTe 2

2D layered Fe 3 GeTe 2 has attracted increasing attention due to its high magnetic ordering temperature and novel physical properties. Lattice dynamics is a fundamental property of Fe 3 GeTe 2 , and its relationships with the number of layers and interlayer spin ordering have not yet been explored in depth. Here, by first-principles density functional theory calculations, the phonon vibrations and Raman intensities of Fe 3 GeTe 2 are systematically studied from the bulk to monolayer structures. Furthermore, the spin-phonon coupling effect is investigated by considering different interlayer magnetic orderings: ferromagnetic and antiferromagnetic. It is found that the frequencies of Raman modes in Fe 3 GeTe 2 exhibit considerable dependence on the layer number and spin ordering. In this work, the results not only reveal the notable spin-phonon interactions in Fe 3 GeTe 2 , but also demonstrate that Raman modes can be utilized for characterizing the sample thickness and interlayer spin ordering in this 2D magnet.

2D magnets↗
DOE OSTI2020

Changes in water vapor adsorption and water film thickness in clayey materials as a function of relative humidity

Abstract Soil water, with adsorbed water being an important component, plays an important role in fluid flow and chemical movement in the unsaturated zone. The adsorbed water consists of water film and interlayer water, and its content is related to the relative humidity (RH). This study theoretically and experimentally focuses on the variation in adsorbed water content in clayey materials as the RH changes. Based on a slit‐pore model, three types of water (water film, interlayer water, and capillary water) could be present in the water vapor adsorption process. The variation of water film is obtained from the analysis of interfacial forces, and then the total water content can be quantitatively subdivided into these three types of water for different RH values. The slit‐pore adsorption model was used with experimental measurements (water vapor adsorption and N 2 physisorption) to quantify the amounts and interrelationships of these three different types of water to six clayey materials, namely three clay minerals (kaolinite, montmorillonite, and illite–smectite mixed layer) and three clay‐rich sediments from the Jianghan Plain in China. The main results are that (a) the volumes of water vapor adsorption are much greater than those of N 2 adsorption except for kaolinite; (b) interlayer water largely dominates the growth of total water content in montmorillonite and results in a concentration of 0.090 ml g −1 at 95% RH; and (c) the minimum thickness of water film is calculated to be 0.23 nm, and the maximum value is one‐third of the pore width by considering the interfacial forces.

54 ENVIRONMENTAL SCIENCES↗