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Results for “Two Dimensional Materials”

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 991 records · Page 55

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NASA NTRS1988

Boundary identification for 2-D parabolic problems arising in thermal testing of materials

Problems on the identification of two-dimensional spatial domains arising in the detection and characterization of structural flaws in materials are considered. For a thermal diffusion system with external boundary input, observations of the temperature on the surface are used in an output least square approach. Parameter estimation techniques based on the method of mappings are discussed, and approximation schemes are developed based on a finite-element Galerkin approach. Theoretical convergence results for computational techniques are given, and the results are applied to the identification of two kinds of boundary shapes.

Banks, H. T.↗

DOE OSTI2024

Exciton polaron formation and hot-carrier relaxation in rigid Dion–Jacobson-type two-dimensional perovskites

The efficiency of two-dimensional Dion–Jacobson-type materials relies on the complex interplay between electronic and lattice dynamics; however, questions remain about the functional role of exciton–phonon interactions. Here we establish the robust polaronic nature of the excitons in these materials at room temperature by combining ultrafast spectroscopy and electronic structure calculations. We show that polaronic distortion is associated with low-frequency (30–60 cm –1 ) lead iodide octahedral lattice motions. More importantly, we discover how targeted ligand modification of this two-dimensional perovskite structure manipulates exciton–phonon coupling, exciton polaron population and carrier cooling. At high excitation density, stronger exciton–phonon coupling increases the hot-carrier lifetime, forming a hot-phonon bottleneck. Furthermore, our study provides detailed insight into the exciton–phonon coupling and its role in carrier cooling in two-dimensional perovskites relevant for developing emerging hybrid semiconductor materials with tailored properties.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Permeability of rayon based polymer composites

Several types of anomalous rayon based phenolic behavior have been observed in post-fired nozzles and exit cones. Many of these events have been shown to be related to the development of internal gas pressure within the material. The development of internal gas pressure is a function of the amount of gas produced within the material and the rate at which that gas is allowed to escape. The latter property of the material is referred to as the material's permeability. The permeability of two dimensional carbonized rayon based phenolic composites is a function of material direction, temperature, and stress/strain state. Recently significant differences in the permeability of these materials has been uncovered which may explain their inconsistent performance. This paper summarizes what is known about the permeability of these materials to date and gives possible implications of these finding to the performance of these materials in an ablative environment.

Stokes, E. H.↗

DOE OSTI2023

Research on the mechanism of interactions between Li/Na/K atoms and electrode materials

As the demand for high-capacity battery materials continues to grow, the exploration of the interaction mechanisms between Li/Na/K atoms and electrode materials has gained tremendous attention. In this study, we introduce a descriptor (ɛɑ) aimed at efficiently identifying high-performance electrode materials, specifically from two-dimensional transition metal chalcogenides and C and N compounds (MXenes). Our density functional theory calculations disclose a robust linear relationship between this descriptor and the adsorption energy (Ead), represented as Ead = ɛɑ + b. The fitting parameters, ɛɑ and b, are individually linked to the inherent properties of the substrate and adsorbate. Explicitly, the descriptor ɛɑ represents the capacity of the electrode material to accommodate an extra electron, while the intercept b is determined by the ionization energy (EIP) of alkali atoms and the coupling energy (Ecp) between the cation to the negatively charged substrate. This finding serves as a practical guide for designing high-capacity battery materials and paves the way for future advancements in this field.

Physics↗

DOE OSTI2021

Spin-dependent vibronic response of a carbon radical ion in two-dimensional WS 2

Atomic spin centers in 2D materials are a highly anticipated building block for quantum technologies. Here, we demonstrate the creation of an effective spin-1/2 system via the atomically controlled generation of magnetic carbon radical ions (CRIs) in synthetic two-dimensional transition metal dichalcogenides. Hydrogenated carbon impurities located at chalcogen sites introduced by chemical doping are activated with atomic precision by hydrogen depassivation using a scanning probe tip. In its anionic state, the carbon impurity is computed to have a magnetic moment of 1 μ B resulting from an unpaired electron populating a spin-polarized in-gap orbital. We show that the CRI defect states couple to a small number of local vibrational modes. The vibronic coupling strength critically depends on the spin state and differs for monolayer and bilayer WS 2 . The carbon radical ion is a surface-bound atomic defect that can be selectively introduced, features a well-understood vibronic spectrum, and is charge state controlled.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Single-photon emission from two-dimensional perovskites channeled through low-energy edge states

Two-dimensional perovskites, an emerging family of van der Waals materials with an innate quantum-well structure, exhibit remarkable optical characteristics and compositional tunability. However, their potential as a source for quantum emitters remains unexplored. Here, we investigate low-energy edge states unique to two-dimensional perovskites using comprehensive photoluminescence imaging and spectroscopy, to further leverage them towards uncovering quantum emitters. In contrast to above-bandgap excitation, spatially localized single-photon emitters are realized through sub-bandgap energy excitation at the edges in exfoliated single crystals. Specifically, the sub-bandgap excitation facilitates efficient access to deeply confined states within the bandgap, as charge carriers can channel through low-energy edge states while inhibiting competing processes. Furthermore, we demonstrate single-photon emitters from artificially created edges via strain as well as from two-dimensional perovskites with different quantum-well thicknesses. Our findings provide promising opportunities in the development of two-dimensional quantum emitters, where two-dimensional perovskites may provide added functionalities with versatility in material design, fabrication, and scalability.

Materials for optics↗

DOE OSTI2025

Carbene Functionalization of Monolayer Tungsten Disulfide for Enhanced Quantum Emission

Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising materials for an array of applications, ranging from conventional field-effect transistors, photodetectors, and light-emitting diodes to their more recent use in quantum photonic technologies. Chemical functionalization of 2D TMDs with organic ligands and adlayers provides an additional means for customizing their electronic and optical properties. While many pathways have been reported for the chemical functionalization of 2D TMDs, their frequent reliance on solution-based methods results in limited control over adlayer thickness and coverage, thus hindering utility in high-performance applications. Here, in this study, we describe the vapor-phase functionalization of a 2D TMD with carbene ligands, specifically tungsten disulfide (WS 2 ) with N-heterocyclic carbenes (NHCs), resulting in molecularly smooth, thin, and uniform adlayers. Reacting NHCs with monolayer WS 2 reduces the broad photoluminescence background observed at cryogenic temperatures by 58%, which facilitates the detection of single-photon emitters from strained monolayer WS 2 , as indicated by second order correlation values ( g (2) ) as low as 0.17 ± 0.07. Chemical characterization coupled with density functional theory calculations suggests that the NHC adlayer has a dual defect-passivation and doping effect on monolayer WS 2 that results in enhanced single-photon emission. Overall, this study establishes vapor-phase carbene functionalization as a homogeneous surface modification scheme for tailoring the quantum emission properties of semiconducting 2D TMDs.

N-heterocyclic carbenes↗

DOE OSTI2022

Charge-Density-Wave Thin-Film Devices Printed with Chemically Exfoliated 1T-TaS 2 Ink

In this work, we report on the preparation of inks containing fillers derived from quasi-two-dimensional charge-density-wave materials, their application for inkjet printing, and the evaluation of their electronic properties in printed thin-film form. The inks were prepared by liquid-phase exfoliation of CVT-grown 1T-TaS 2 crystals to produce fillers with nm-scale thickness and μm-scale lateral dimensions. Exfoliated 1T-TaS 2 was dispersed in a mixture of isopropyl alcohol and ethylene glycol to allow fine-tuning of filler particles thermophysical properties for inkjet printing. The temperature-dependent electrical and current fluctuation measurements of printed thin films demonstrated that the charge-density-wave properties of 1T-TaS 2 are preserved after processing. The functionality of the printed thin-film devices can be defined by the nearly commensurate to the commensurate charge-density-wave phase transition of individual exfoliated 1T-TaS 2 filler particles rather than by electron-hopping transport between them. The obtained results are important for the development of printed electronics with diverse functionality achieved by the incorporation of quasi-two-dimensional van der Waals quantum materials.

1T-TaS2↗

NASA NTRS2016

Multi-Dimensional, Non-Pyrolyzing Ablation Test Problems

Non-pyrolyzingcarbonaceous materials represent a class of candidate material for hypersonic vehicle components providing both structural and thermal protection system capabilities. Two problems relevant to this technology are presented. The first considers the one-dimensional ablation of a carbon material subject to convective heating. The second considers two-dimensional conduction in a rectangular block subject to radiative heating. Surface thermochemistry for both problems includes finite-rate surface kinetics at low temperatures, diffusion limited ablation at intermediate temperatures, and vaporization at high temperatures. The first problem requires the solution of both the steady-state thermal profile with respect to the ablating surface and the transient thermal history for a one-dimensional ablating planar slab with temperature-dependent material properties. The slab front face is convectively heated and also reradiates to a room temperature environment. The back face is adiabatic. The steady-state temperature profile and steady-state mass loss rate should be predicted. Time-dependent front and back face temperature, surface recession and recession rate along with the final temperature profile should be predicted for the time-dependent solution. The second problem requires the solution for the transient temperature history for an ablating, two-dimensional rectangular solid with anisotropic, temperature-dependent thermal properties. The front face is radiatively heated, convectively cooled, and also reradiates to a room temperature environment. The back face and sidewalls are adiabatic. The solution should include the following 9 items: final surface recession profile, time-dependent temperature history of both the front face and back face at both the centerline and sidewall, as well as the time-dependent surface recession and recession rate on the front face at both the centerline and sidewall. The results of the problems from all submitters will be collected, summarized, and presented at a later conference.

Ablation↗

NASA NTRS2016

Thermal Ablation Modeling for Silicate Materials

A thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in ablation simulations of the meteoroid or glassy Thermal Protection Systems for spacecraft. Time-dependent axi-symmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. For model validation, the surface recession of fused amorphous quartz rod is computed, and the recession predictions reasonably agree with available data. The present parametric studies for two groups of meteoroid earth entry conditions indicate that the mass loss through moving molten layer is negligibly small for heat-flux conditions at around 1 MW/cm(exp. 2).

Ablators↗

DOE OSTI2021

Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials

Despite serious effort, the nature of the magnetic interactions and the role of electron-correlation effects in magnetic two-dimensional (2D) van der Waals materials remains elusive. Using CrI 3 as a model system, we show that the calculated electronic structure including nonlocal electron correlations yields spin excitations consistent with inelastic neutron-scattering measurements. Remarkably, this approach identifies an unreported correlation-enhanced interlayer super-superexchange, which rotates the magnon Dirac lines off, and introduces a gap along the high-symmetry Γ-K-M path. This discovery provides a different perspective on the gap-opening mechanism observed in CrI 3 , which was previously associated with spin–orbit coupling through the Dzyaloshinskii–Moriya interaction or Kitaev interaction. Our observation elucidates the critical role of electron correlations on the spin ordering and spin dynamics in magnetic van der Waals materials and demonstrates the necessity of explicit treatment of electron correlations in the broad family of 2D magnetic materials.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Perspectives on high temperature superconducting electronics

The major challenges in making high temperature superconducting (HTSC) electronics viable are predominantly materials problems. Unlike their predecessors the metal oxide-based superconductors are integratable with other advanced technologies such as opto-electronics and micro-electronics. The materials problems to be addressed relate to the epitaxial growth of high quality films, highly oriented films on non-lattice matched substrates, heterostructures with atomically sharp interfaces of junctions and other novel devices, and the processing of these films with negligible deterioration of the superconducting properties. These issues are illustrated with results based on films prepared in-situ by a pulsed laser deposition process. Films with zero-transition temperatures of 90 K and critical current densities of 5 x 10(exp 6) A/sq cm at 77 K have been prepared by this technique. Ultra-thin films, less than 100 A show T(sub c) is greater than 80 K, supporting the idea of two-dimensional transport in these materials. By the use of appropriate buffer layers, films with T(sub c) of 87 K and J(sub c) of 6 x 10(exp 4) A/sq cm were fabricated on silicon substrates. Submicron structures with J(sub c) is greater than 2 x 10(exp 7) at 10 K were fabricated. Results on nonlinear switching elements, IR detectors, and microwave studies will be briefly summarized.

Venkatesan, T.↗

NASA NTRS1991

Perspectives on high temperature superconducting electronics

The major challenges in making high temperature superconducting (HTSC) electronics viable are predominantly materials problems. Unlike their predecessors, the metal oxide-based superconductors are integratable with other advanced technologies such as opto-electronics and micro-electronics. The materials problems to be addressed relate to the epitaxial growth of high quality films, highly oriented films on non-lattice matched substrates, heterostructures with atomically sharp interfaces of junctions and other novel devices, and the processing of these films with negligible deterioration of the superconducting properties. These issues are illustrated with results based on films prepared in-situ by a pulsed laser deposition process. Films with zero-transition temperatures of 90 K and critical current densities of 5 x 10(exp 6) A/sq cm at 77 K have been prepared by this technique. Ultra-thin films, less than 100 A show T(sub c) is greater than 80 K, supporting the idea of two-dimensional transport in these materials. By the use of appropriate buffer layers, films with T(sub c) of 87 K and J(sub c) of 6 x 10(exp 4) A/sq cm were fabricated on silicon substrates. Submicron structures with J(sub c) is greater than 2 x 10(exp 7) at 10 K were fabricated. Results on nonlinear switching elements, IR detectors, and microwave studies will be briefly summarized.

Venkatesan, T.↗

DOE OSTI2024

Constrained patterning of orientated metal chalcogenide nanowires and their growth mechanism

One-dimensional metallic transition-metal chalcogenide nanowires (TMC-NWs) hold promise for interconnecting devices built on two-dimensional (2D) transition-metal dichalcogenides, but only isotropic growth has so far been demonstrated. Here we show the direct patterning of highly oriented Mo 6 Te 6 NWs in 2D molybdenum ditelluride (MoTe 2 ) using graphite as confined encapsulation layers under external stimuli. The atomic structural transition is studied through in-situ electrical biasing the fabricated heterostructure in a scanning transmission electron microscope. Atomic resolution high-angle annular dark-field STEM images reveal that the conversion of Mo 6 Te 6 NWs from MoTe 2 occurs only along specific directions. Combined with first-principles calculations, we attribute the oriented growth to the local Joule-heating induced by electrical bias near the interface of the graphite-MoTe 2 heterostructure and the confinement effect generated by graphite. Using the same strategy, we fabricate oriented NWs confined in graphite as lateral contact electrodes in the 2H-MoTe 2 FET, achieving a low Schottky barrier of 11.5 meV, and low contact resistance of 43.7 Ω µm at the metal-NW interface. Our work introduces possible approaches to fabricate oriented NWs for interconnections in flexible 2D nanoelectronics through direct metal phase patterning.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Thermal Modelling of the in-Situ Consolidation of Automated Fiber Placement of Thermoplastic Composites

NASA is developing carbon fiber reinforced thermoplastic composites processing methods under the Hi-rate Composites Aircraft Manufacturing (HiCAM) project. The in-situ consolidation automated fiber placement (AFP) of thermoplastics (ICAT) process has high potential to increase manufacturing throughput and lower costs as it combines the repeatability and fast lay down rates of AFP with the thermoformability of thermoplastic materials to achieve part consolidation out of the autoclave. Physics-based process models are employed in the ICAT process development to understand, fundamentally, the thermal response of the carbon fiber (CF)/polyaryletherketone (PAEK) material during the rapid heating and cooling associated with laser-assisted AFP. A one-dimensional (1-D) closed-form model was developed capable of predicting the temperature profile through-the-thickness of the tape material. In addition, a two-dimensional (2-D) model was developed to predict the heat transfer through-the-thickness and in the laydown x-direction of the AFP head motion. The solution of the Fourier heat-transfer equations in the 2-D model is approximated using the explicit finite difference numerical method. The temperature profile during placement of PAEK slit-tape materials at various laser target temperatures and placement speeds were measured during ICAT process development trials at Electroimpact®, Inc. †† and the resulting experimental data is compared with the predictions of the 1-D and 2-D models.

Thermoplastics↗

NASA NTRSDate not supplied

Thermal Modelling of the In-Situ Consolidation of Automated Fiber Placement Of Thermoplastic Composites

Christopher J. Stelter↗

DOE OSTI2024

Adaptive immersed isogeometric level-set topology optimization

Here, this paper presents for the first time an adaptive immersed approach for level-set topology optimization using higher-order truncated hierarchical B-spline discretizations for design and state variable fields. Boundaries and interfaces are represented implicitly by the iso-contour of one or multiple level-set functions. An immersed finite element method, the eXtended IsoGeometric Analysis, is used to predict the physical response. The proposed optimization framework affords different adaptively refined higher-order B-spline discretizations for individual design and state variable fields. The increased continuity of higher-order B-spline discretizations together with local refinement enables direct control over the accuracy of the representation of each field while simultaneously reducing computational cost compared to uniformly refined discretizations. A flexible mesh adaptation strategy enables local refinement based on geometric measures or physics-based error indicators. These adaptive discretization and analysis approaches are integrated into gradient-based optimization schemes, evaluating the design sensitivities using the adjoint method. Numerical studies illustrate the features of the proposed framework with static, linear elastic, multi-material, two- and three-dimensional problems. The examples provide insight into the effect of refining the design variable field on the optimization result and the convergence rate of the optimization process. Using coarse higher-order B-spline discretizations for level-set fields promotes the development of smooth designs and suppresses the emergence of small features. Moreover, adaptive mesh refinement for state variable fields results in a reduction of overall computational cost. Higher-order B-spline discretizations are especially interesting when evaluating gradients of state variable fields due to their higher inter-element continuity.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Biaxial Tensile Strain Enhances Electron Mobility of Monolayer Transition Metal Dichalcogenides

Strain engineering can modulate the material properties of two-dimensional (2D) sem- iconductors for electronic and optoelectronic applications. Recent theory and experiments have found that uniaxial tensile strain can improve the electron mobility of monolayer MoS 2 , a 2D semiconductor, but the effects of biaxial strain on charge transport are not well-understood in 2D semiconductors. Here, we use biaxial tensile strain on flexible substrates to probe the electron mobility in monolayer WS 2 and MoS 2 transistors. Further, this approach experimentally achieves ~2× higher on-state current and mobility with ~0.3% applied biaxial strain in WS 2 , the highest mobility improvement at the lowest strain reported to date. We also examine the mechanisms behind this improvement through density functional theory simulations, concluding that the enhancement is primarily due to reduced intervalley electron-phonon scattering. These results underscore the role of strain engineering 2D semiconductors for flexible electronics, sensors, integrated circuits, and other opto-electronic applications.

2D materials↗