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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Current fluctuations and domain depinning in quasi-two-dimensional charge-density-wave 1 T -TaS 2 thin films

We investigated the temperature dependence of the current fluctuations in thin films of the quasi-two-dimensional 1T-TaS 2 van der Waals material. The current fluctuations, determined from the derivative current–voltage characteristics of two-terminal 1T-TaS 2 devices, appear prominently at the electric fields that correspond to the transitions between various charge-density-wave macroscopic quantum condensate phases and at the onset of the depinning of the charge density wave domains. The depinning threshold field, ED, monotonically increases with decreasing temperature within the nearly commensurate charge-density-wave phase. The ED value increases with the decreasing 1T-TaS 2 film thickness, revealing the surface pinning of the charge density waves. Our analysis suggests that the domain depinning is pronounced in the nearly commensurate phase. It is induced by the electric field but facilitated by local heating. Furthermore, the measured trends for ED of the domain depinning are important for understanding the physics of charge density waves in quasi-two-dimensional crystals and for developing electronic devices based on this type of quantum materials.

2D materials↗
DOE OSTI2020

Lateral Heterostructures of Multilayer GeS and SnS van der Waals Crystals

Engineered heterostructures derive distinct properties from materials integration and interface formation. Two-dimensional crystals have been combined to form vertical stacks and lateral heterostuctures with covalent line interfaces. While thicker vertical stacks have been realized, lateral heterostructures from multilayer van der Waals crystals, which could bring the benefits of high-quality interfaces to bulk-like layered materials, have remained much less explored. In this work, we demonstrate the integration of anisotropic layered Sn and Ge monosulfides into complex heterostructures with seamless lateral interfaces and tunable vertical design using a two-step growth process. The anisotropic lattice mismatch at the lateral interfaces between GeS and SnS is relaxed via dislocations and interfacial alloying. Nanoscale optoelectronic measurements by cathodoluminescence spectroscopy show the characteristic light emission of joined high-quality van der Waals crystals. Spectroscopy across the lateral interface indicates valley-selective luminescence in the bulk SnS component that arises due to anisotropic electron transfer across the interface. The results demonstrate the ability to realize high-quality lateral heterostructures of multilayer van der Waals crystals for diverse applications, e.g., in optoelectronics or valleytronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrochemical Control of the Ultrafast Lattice Response of a Layered Semimetal

The unique layer-stacking in two-dimensional (2D) van der Waals materials facilitates the formation of nearly degenerate phases of matter and opens novel routes for the design of low-power, reconfigurable functional materials. Electrochemical ion intercalation between stacked layers offers a promising approach to stabilize bulk metastable phases and to explore the effects of extreme carrier doping and strain. However, in situ characterization methods to study the structural evolution and dynamical functional properties of these intercalated materials remains limited. Here a novel experimental platform is presented capable of simultaneously performing electrochemical lithium-ion intercalation and multimodal ultrafast characterization of the lattice using both electron diffraction and nonlinear optical techniques. Using the layered semimetal WTe 2 as a model system, the interlayer shear phonon mode that modulates stacking between 2Dlayers is probed, showing that small amounts of lithiation enhance the amplitude and lifetime of the phonon, contrary to expectations. This results from the dynamically fluctuating and anharmonic structure between nearly degenerate phases at room temperature, which can be stabilized by electronic carriers accompanying the inserted lithium ions. At high lithiation, the T d ’ structure emerges and quenches the phonon response. This work defines new approaches for using electrochemistry to engineer the dynamic structure of 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedral distortions and compare DFT and XRD results, finding that vdW corrections are important for accuracy and that DFT overestimates octahedral tilt angles. (FMBA) 2 PbBr 4 shows among the largest tilt angle differences (often termed Δ β ) reported, 14°–15°, indicating strong inversion symmetry-breaking, which enables its chiral emission. A large resulting Dresselhaus spin-splitting effect is found. The lowest-energy optical transitions involve the perovskite only and are polarized within the layer. This work furthers understanding of structure-property relations with applications to optoelectronics and spintronics.

UV/vis spectroscopy↗
DOE OSTI2023

A new high voltage alluaudite sodium battery insertion material

Large-scale stationary storage forms a key sector that can be economically served by sodium-ion batteries. In realizing practical sodium-ion batteries, discovery and development of novel cathodes is essential. In this spirit, alluaudite-type Na 2 Fe 2 (SO 4 ) 3 was reported in 2014 to have the highest Fe 3+ /Fe 2+ redox potential (~3.8 V vs. Na). This finding led to reports on various PO4 3– and SO4 2– based alluaudite compounds exhibiting high energy densities. In 2017, MoO 4 2– based alluaudite, Na 2.67 Mn 1.67 (MoO 4 ) 3 , was found as a 3.45 V cathode material. Exploring molybdenum chemistry further, this work reports alluaudite type Na 3.36 Co 1.32 (MoO 4 ) 3 (NCMo) as a novel versatile electroactive cathode for Li-ion and Na-ion batteries. It was synthesized by a wet solution-combustion route with a restricted annealing duration of 1 min at 600 °C. Calorimetric study revealed the formation enthalpy from component oxides (ΔH° f,ox = –575.49 ± 7.75 kJ/mol) to be highly exothermic. Unlike the sulfate class of alluaudites, this material is highly stable in air and moisture (ΔH ds = 537.42 ± 0.78 kJ/mol). Having an ionic conductivity of 6.065 × 10 –8 S/cm (at 50 °C), it offers a pseudo two-dimensional Na + migration pathway. Without any material optimization, NCMo was found to work as a high-voltage insertion cathode (ca. 4.0 V vs. Na/Na + and 4.1 V vs. Li/Li + ) in sync with theoretically predicted potential of 3.98 V (vs. Na/Na + ). Ex-situ X-ray diffraction and photoelectron spectroscopy studies revealed the occurrence of solid-solution redox mechanism solely involving Co 3+ /Co 2+ redox centre. Finally, it benchmarks Na 3.36 Co 1.32 (MoO 4 ) 3 as a novel electrochemically active Mo-based alluaudite-type polyanionic cathode insertion material.

25 ENERGY STORAGE↗
DOE OSTI2022

Interplay of electronic structure, magnetism, strain, and defects in carbide $\mathrm{MX}$enes

We report the two-dimensional (2D) magnetic and semiconducting materials, including carbide MXenes, are in high demand for magneto-electronic devices and applications. Here, we report a first-principles study of electronic structure and magnetism of a Ti 2 C MXene, its derivatives Ti 2 CT 2 (T = -F, -O, -OH, -H), and the effect of single vacancy defects (25% C, 12.5% O, and 12.5% and 5.5% Ti) and transition metal (V, Cr, Mn, and Co) dopings. The MAX phase Ti 2 AlC is a non-magnetic (NM) metal which upon removal of Al layer forms a pristine Ti 2 C MXene with A-type antiferromagnetic (AFM) semiconductor having reliable transition temperature (T N = 41K) predicted by the Heisenberg model. All the functionalized MXenes are stable as NM metal except for Ti 2 CO 2 which remains semiconducting with NM ground state. The significant effect of spin–orbit coupling (SOC) is evident in the band structure forming Dirac-like cones and band inversions near the Fermi level. Depending upon the type of vacancy defects Ti 2 CO 2 is NM metal and ferromagnetic (FM) metal. The transition metal (TM) doped MXenes fulfill FM Stoner criterion. The V- and Co-doped MXenes are metals, whereas Cr- and Mn-doped are half-metal and semiconductor.

2D magnetism↗
DOE OSTI2020

Broadening the Gas Separation Utility of Monolayer Nanoporous Graphene Membranes by an Ionic Liquid Gating

Ultrathin two-dimensional (2D) monolayer atomic crystal materials offer great potential for extending the field of novel separation technology due to their infinitesimal thickness and mechanical strength. One difficult and ongoing challenge is to perforate the 2D monolayer material with subnanometer pores with atomic precision for sieving similarly sized molecules. Here, we demonstrate the exceptional separation performance of ionic liquid (IL)/graphene hybrid membranes for challenging separation of CO 2 and N 2 . Notably, the ultrathin ILs afford dynamic tuning of the size and chemical affinity of nanopores while preserving the high permeance of the monolayer nanoporous graphene membranes. The hybrid membrane yields a high CO 2 permeance of 4000 GPU and an outstanding CO 2 /N 2 selectivity up to 32. Finally, this rational hybrid design provides a universal direction for broadening gas separation capability of atomically thin nanoporous membranes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Twisted van der Waals Josephson Junction Based on a High-T c Superconductor

Stacking two-dimensional van der Waals (vdW) materials rotated with respect to each other show versatility for studying exotic quantum phenomena. In particular, anisotropic layered materials have great potential for such twistronics applications, providing high tunability. In this work, we report anisotropic superconducting order parameters in twisted Bi 2 Sr 2 CaCu 2 O 8+x (Bi-2212) vdW junctions with an atomically clean vdW interface, achieved using the microcleave-and-stack technique. The vdW junctions with twist angles of 0° and 90° showed the maximum Josephson coupling, comparable to that of intrinsic Josephson junctions. As the twist angle approaches 45°, Josephson coupling is suppressed, and eventually disappears at 45°. The observed twist angle dependence of the Josephson coupling can be explained quantitatively by theoretical calculation with the d-wave superconducting order parameter of Bi-2212 and finite tunneling incoherence of the junction. Our results revealed the anisotropic nature of Bi-2212 and provided a novel fabrication technique for vdW-based twistronics platforms compatible with air-sensitive vdW materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Spin excitations in metallic kagome lattice FeSn and CoSn

In two-dimensional (2D) metallic kagome lattice materials, destructive interference of electronic hopping pathways around the kagome bracket can produce nearly localized electrons, and thus electronic bands that are flat in momentum space. When ferromagnetic order breaks the degeneracy of the electronic bands and splits them into the spin-up majority and spin-down minority electronic bands, quasiparticle excitations between the spin-up and spin-down flat bands should form a narrow localized spin-excitation Stoner continuum coexisting with well-defined spin waves in the long wavelengths. Here we report inelastic neutron scattering studies of spin excitations in 2D metallic kagome lattice antiferromagnetic FeSn and paramagnetic CoSn, where angle resolved photoemission spectroscopy experiments found spin-polarized and nonpolarized flat bands, respectively, below the Fermi level. Our measurements on FeSn and CoSn reveal well-defined spin waves extending above 140 meV and correlated paramagnetic scattering around Γ point below 90 meV, respectively. In addition, we observed non-dispersive excitations at ~170 meV and ~360 meV arising mostly from hydrocarbon scattering of the CYTOP-M used to glue the samples to aluminum holder. Therefore, our results established the evolution of spin excitations in FeSn and CoSn, and identified anomalous flat modes overlooked by the neutron scattering community for many years.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermal hysteresis controlled reconfigurable MoS 2 nanomechanical resonators

Two-dimensional (2D) structures from layered materials have enabled a number of novel devices including resonant nanoelectromechanical systems (NEMS). 2D NEMS resonators are highly responsive to strain, allowing their resonance frequencies to be efficiently tuned over broad ranges, which is a feature difficult to attain in conventional micromachined resonators. In electrically configured and tuned devices, high external voltages are typically required to set and maintain different frequencies, limiting their applications. Here we experimentally demonstrate molybdenum disulfide (MoS 2 ) nanomechanical resonators that can be reconfigured between different frequency bands with zero maintaining voltage in a non-volatile fashion. By leveraging the thermal hysteresis in these 2D resonators, we use heating and cooling pulses to reconfigure the device frequency, with no external voltage required to maintain each frequency. Here, we further show that the frequency spacing between the bands can be tuned by the thermal pulse strength, offering full control over the programmable operation. Such reconfigurable MoS 2 resonators may provide an alternative pathway toward small-form-factor and low-power tunable devices in future reconfigurable radio-frequency circuits with multi-band capability.

42 ENGINEERING↗
DOE OSTI2021

Visualization of large-scale charged domain Walls in hexagonal manganites

A ferroelectric charged domain wall (CDW) carries bound charges, originating from the variation of the normal components of polarization across the domain boundary, leading to a possible two-dimensional conductive interface in insulating materials. The ferroelectric CDW can be precisely created, erased, and manipulated, therefore offering an intriguing pathway toward the design of nano-devices. However, due to rather large energy costs, the size of the CDW is usually on the nanoscale. Here, taking flux-grown ferroelectric hexagonal manganites (h-RMnO 3 ) as an example, we creatively adopted an accessible inclined polishing process to reveal the domain evolution of stripe, loop, and vortex domain patterns by depth profiling. Interestingly, we observed an unexpected large-scale straight CDW in as-grown LuMnO 3 with length up to a millimeter size, which may result from the “polar catastrophe” during the flux growth. The large-scale CDW has a residual influence on the formation of the loop domain when the crystal anneals below the ferroelectric transition temperature, but completely disappears as the topological vortices emerge. The observed large-scale CDWs make h-RMnO 3 a potential candidate for advanced electronic devices, leading to a panoply of desired properties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Enabling room-temperature ferromagnetism in few-layered MoS 2 films via strain engineering

Strain engineering presents a promising pathway for modulating the physical properties of two-dimensional (2D) transition metal dichalcogenides materials. Here, in this study, we investigate the strain-induced magnetic behavior of diamagnetic MoS 2 films prepared by the DC magnetron sputtering technique. By applying +1% tensile strain to few-layered MoS 2 films (∼3.5 nm), we observe the emergence of room-temperature ferromagnetism with a magnetization saturation of about ∼130 emu/cm 3 , in stark contrast to bulk films (∼40 nm), which remain diamagnetic under similar conditions. Raman spectroscopy reveals a pronounced reduction in the intensity and the splitting of the E′ mode in 1% strained few-layered films, indicating a possible bond elongation and symmetry breaking under tensile stress. Additionally, x-ray absorption spectroscopy at the Mo M 3 edge further confirms a strain-induced electronic structure modification in few-layered films, with no corresponding shift observed in bulk counterparts. Moreover, the strain-induced magnetic and structural changes are largely reversible upon strain release. We attribute the origin of ferromagnetism in few-layered films to the combined influence of tensile strain and defect-assisted bond weakening, which facilitates crystal field transitions within the Mo 4d orbitals. These findings demonstrate that strain engineering can effectively induce and modulate magnetism in 2D materials, providing opportunities for developing strain-controlled spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetism and spin dynamics in room-temperature van der Waals magnet Fe 5 GeTe 2

Two-dimensional van der Waals (vdWs) materials have gathered a lot of attention recently. However, the majority of these materials have Curie temperatures that are well below room temperature, making it challenging to incorporate them into device applications. In this work, we synthesized a room-temperature vdW magnetic crystal Fe 5 GeTe 2 with a Curie temperature T c = 332 K, and studied its magnetic properties by vibrating sample magnetometry (VSM) and broadband ferromagnetic resonance (FMR) spectroscopy. The experiments were performed with external magnetic fields applied along the c -axis (H∥ c ) and the ab -plane (H∥ ab ), with temperatures ranging from 300 to 10 K. We have found a sizable Landé g -factor difference between the H∥ c and H∥ ab cases. In both cases, the Landé g -factor values deviated from g = 2. This indicates contribution of orbital angular momentum to the magnetic moment. The FMR measurements reveal that Fe 5 GeTe 2 has a damping constant comparable to Permalloy. With reducing temperature, the linewidth was broadened. Together with the VSM data, our measurements indicate that Fe 5 GeTe 2 transitions from ferromagnetic to ferrimagnetic at lower temperatures. Our experiments highlight key information regarding the magnetic state and spin scattering processes in Fe 5 GeTe 2 , which promote the understanding of magnetism in Fe 5 GeTe 2 , leading to implementations of Fe 5 GeTe 2 based room-temperature spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Type-II Dirac cones and electron-phonon interaction in monolayer biphenylene from first-principles calculations

In this work, we report a first-principles investigation of electronic structure, topological bands, and electron-phonon interactions in metallic biphenylene sheets. Biphenylene is a recently synthesized sp 2 -bonded carbon allotrope. We find coupling of electrons at the Fermi surface to very high frequency carbon-derived phonons, analogous to superconducting MgB 2 . This leads to low-temperature weak coupling superconductivity due to an unusual combination of exceptionally large logarithmically averaged phonon frequency ω log =1369 K and moderate electron-phonon coupling. The electronic structure shows a two-band Fermi surface dominated by C p z orbitals and a pair of type-II tilted Dirac cones along the Γ-Y line at the Brillouin zone boundary. Berry curvature and edge-state calculations show that monolayer biphenylene is a two-dimensional $\mathbb{Z}$ 2 topological material. Thus, monolayer biphenylene is predicted to be a topological superconductor based on C p orbitals and high-frequency phonons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Enhanced superconductivity and electron correlations in intercalated ZrTe 3

We report charge density waves (CDWs) with superconductivity, competing Fermi surface instabilities, and collective orders have captured much interest in two-dimensional van der Waals (vdW) materials. Understanding the CDW suppression mechanism, its connection to the emerging superconducting state, and electronic correlations provides opportunities for engineering the electronic properties of vdW heterostructures and thin-film devices. Using a combination of the thermal transport, x-ray photoemission spectroscopy, Raman measurements, and first-principles calculations, we observe an increase in electronic correlations of the conducting states as the CDW is suppressed in ZrT e3 with 5% Cu and Ni intercalation in the vdW gap. As superconductivity emerges, intercalation brings not only decoupling of quasi-one-dimensional conduction electrons with phonons as a consequence of intercalation-induced lattice expansion but also a drastic increase in Zr 2+ at the expense of Zr 4+ metal atoms. These observations not only demonstrate the potential of atomic intercalates in the vdW gap for ground-state tuning but also illustrate the crucial role of the Zr metal valence in the formation of collective electronic orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Direct observation of minibands in a twisted graphene/WS 2 bilayer

Stacking two-dimensional (2D) van der Waals materials with different interlayer atomic registry in a heterobilayer causes the formation of a long-range periodic superlattice that may bestow the heterostructure with properties such as new quantum fractal states or superconductivity. Recent optical measurements of transition metal dichalcogenide (TMD) heterobilayers have revealed the presence of hybridized interlayer electron-hole pair excitations at energies defined by the superlattice potential. The corresponding quasiparticle band structures, so-called minibands, have remained elusive, and no such features have been reported for heterobilayers composed of a TMD and another type of 2D material. We introduce a new x-ray capillary technology for performing microfocused angle-resolved photoemission spectroscopy with a spatial resolution of ~1 μm, and directly observe minibands at certain twist angles in mini Brillouin zones (mBZs). We discuss their origin in terms of initial and final state effects by analyzing their dispersion in distinct mBZs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

A simple rectangular element for 2-dimensional analysis of laminated composites

A simple rectangular finite element was developed for two dimensional analysis of laminated composite materials. The rectangular laminated composite element eliminates the need to add elements to a model simply to account for the material properties of various laminae. This is particularly advantageous for thick laminates with many lamina. Explicit integration in terms of generalized displacements minimizes the algebraic effort required to derive the element stiffness and the thermal load vector. A substitute shape function technique is used to improve the performance of the element in modeling bending type deformation. Results for several example problems are discussed.

Whitcomb, J. D.↗