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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Interfacial transmetallation synthesis of a platinadithiolene nanosheet as a potential 2D topological insulator

The construction of two-dimensional metal complex materials is fascinating because of the structural and functional diversity of these materials. Previously, we have reported the synthesis of electroconductive nickelladithiolene (NiDT) and palladadithiolene (PdDT) nanosheets using benzenehexathiol (BHT). Down the group from Ni, Pd to Pt, there is a distinct positive shift in the reduction potential; as a result, it becomes synthetically more challenging to stabilize Pt 2+ than to form metallic Pt(0) in the presence of BHT as a reducing agent. Herein, a novel synthetic strategy for the preparation of platinadithiolene nanosheet (PtDT) using a dibutyltin-protected BHT ligand is reported, leading to transmetallation in the presence of dioxygen. Both free-standing stacked sheets and atomic layer sheets were obtained and characterized by microscopic techniques such as AFM, SEM, and TEM. To study the morphology of the sheets and determine their charge neutrality, X-ray photoelectron (XP) and infrared (IR) spectroscopic techniques were used. Powder X-ray diffraction analysis of the multilayer PtDT indicates a half-way slipped hexagonal configuration in the P 3¯1 m space group. The band structure of this PtDT exhibits a band gap at the Fermi level, which is different from that of NiDT in the staggered configuration, and a Dirac gap, indicating the possibility of 2D topological insulation at room temperature. PtDT is insulating but chemically activated by oxidation with I 2 to increase the conductivity by more than 106 folds up to 0.39 S cm –1 . The MDT sheets exhibit electrocatalytic activity for the hydrogen evolution reaction, and the activity order is NiDT < PdDT < PtDT.

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

Vapor-phase pillarization of MXenes for engineering hierarchical interlayer porosity

MXenes, a family of two-dimensional (2D) multilamellar materials, possess excellent thermal and electronic properties for a range of applications. Their use in heterogeneous catalysis, however, is limited by the low surface area resulting from stacked layers. Pillarization with inorganic oxides can create more open, mesoporous MXene structures, improving accessibility for guest species to diffuse, reside or react in the space between 2D layers. A previous liquid-phase pillarization method, however, involves excessive use of solvent-based precursors and multiple processing steps. Here, we report a vapor-phase pillarization (VPP) strategy to introduce pillars, exemplified by silica pillars, with high pillar precursor usage efficiency and a simplified processing workflow. The resulting silica-pillared mesoporous MXene exhibits significantly increased surface area and porosity. These textural properties can be easily tuned by the VPP synthesis conditions. When applied as a ruthenium (Ru) catalyst support for the hydrogenolysis of low-density polyethylene (LDPE), the silica-pillared MXene enabled high Ru dispersion and catalytic activity. This study highlights the potential of the VPP method for engineering mesoporous, 2D MXene materials and demonstrates the effectiveness of mesoporous MXene as a catalyst support in overcoming mass transport and active-site accessibility challenges in heterogeneous catalysis involving bulky substances, such as plastics upcycling.

Luo, Song [University of Delaware, Newark, DE (Uni↗
DOE OSTI2021

Effect of sample anisotropy on scanning near-field optical microscope images

Scattering-type scanning near-field optical microscopy (s-SNOM) has been widely used to characterize strongly correlated electronic, two dimensional, and plasmonic materials, and it has enormous potential for biological applications. Many of these materials exhibit anisotropic responses that complicate the extraction of dielectric constants from s-SNOM measurements. Here, we generalize our recently developed approach for retrieving the near-field scattering signal from isotropic systems and apply it to anisotropic dielectrics. Specifically, we compare our theoretical results with experimental measurements on modestly anisotropic sapphire that exhibit strong resonances at the infrared frequency range. Good agreement with the experimental result is found. Finally, our result is important for understanding the near-field response of low damping, anisotropic polaritonic states in dielectric media.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tuning 2D magnetism in Fe 3+X GeTe 2 films by element doping

Two-dimensional (2D) ferromagnetic materials have been discovered with tunable magnetism and orbital-driven nodal-line features. Controlling the 2D magnetism in exfoliated nanoflakes via electric/magnetic fields enables a boosted Curie temperature (T C ) or phase transitions. One of the challenges, however, is the realization of high T C 2D magnets that are tunable, robust and suitable for large scale fabrication. Here, we report molecular-beam epitaxy growth of wafer-scale Fe 3+X GeTe 2 films with T C above room temperature. By controlling the Fe composition in Fe 3+X GeTe 2 , a continuously modulated T C in a broad range of 185–320 K has been achieved. This widely tunable T C is attributed to the doped interlayer Fe that provides a 40% enhancement around the optimal composition X = 2. We further fabricated magnetic tunneling junction device arrays that exhibit clear tunneling signals. Our results show an effective and reliable approach, i.e. element doping, to producing robust and tunable ferromagnetism beyond room temperature in a large-scale 2D Fe 3+X GeTe 2 fashion.

2D ferromagnetic material↗
DOE OSTI2025

Tuning the low-energy band structure in twisted bilayer WSe2

Tuning the electronic structures of two-dimensional (2D) material-based heterostructures is of crucial importance for their use in functional next-generation electronics. Here, through angle-resolved photoemission spectroscopy with nanoscale spatial resolution (nano-ARPES), we systematically track the evolution of the near-Fermi-level electronic structure of bilayer WSe2 over a large range of twist angle. While the momentum positioning of the valence-band maxima (VBM) is independent of twist angle, we find that the energetic separation between the hole bands at the K point of the Brillouin zone and the higher binding-energy hole band at Γ can be varied in excess of 100 meV. We explore the mechanisms underpinning this evolution and discuss the implications for tuning both the size of the band gaps, and the efficiency of the spin-dependent electron-phonon coupling channels in homobilayer transition-metal dichalcogenide devices.

Vu, T-H-Y↗
DOE OSTI2016

Particle-in-cell simulation of x-ray wakefield acceleration and betatron radiation in nanotubes

Though wakefield acceleration in crystal channels has been previously proposed, x-ray wakefield acceleration has only recently become a realistic possibility since the invention of the single-cycled optical laser compression technique. We investigate the acceleration due to a wakefield induced by a coherent, ultrashort x-ray pulse guided by a nanoscale channel inside a solid material. By two-dimensional particle-in-cell computer simulations, we show that an acceleration gradient of TeV/cm is attainable. This is about 3 orders of magnitude stronger than that of the conventional plasma-based wakefield accelerations, which implies the possibility of an extremely compact scheme to attain ultrahigh energies. In addition to particle acceleration, this scheme can also induce the emission of high energy photons at ∼O(10–100) MeV. Our simulations confirm such high energy photon emissions, which is in contrast with that induced by the optical laser driven wakefield scheme. In addition to this, the significantly improved emittance of the energetic electrons has been discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Suppression of Midinfrared Plasma Resonance Due to Quantum Confinement in δ-Doped Silicon

The classical Drude model provides an accurate description of the plasma resonance of three-dimensional materials, but only partially explains two-dimensional systems where quantum mechanical effects dominate such as P:δ layers—atomically thin sheets of phosphorus dopants in silicon that induce electronic properties beyond traditional doping. Previously it was shown that P:δ layers produce a distinct Drude tail feature in ellipsometry measurements. However, the ellipsometric spectra could not be properly fit by modeling the δ layer as a discrete layer of classical Drude metal. In particular, even for large broadening corresponding to extremely short relaxation times, a plasma resonance feature was anticipated but not evident in the experimental data. In this work, we develop a physically accurate description of this system, which reveals a general approach to designing thin films with intentionally suppressed plasma resonances. Our model takes into account the strong charge-density confinement and resulting quantum mechanical description of a P:δ layer. Here, we show that the absence of a plasma resonance feature results from a combination of two factors: (i) the sharply varying charge-density profile due to strong confinement in the direction of growth; and (ii) the effective mass and relaxation time anisotropy due to valley degeneracy. The plasma resonance reappears when the atoms composing the δ layer are allowed to diffuse out from the plane of the layer, destroying its well-confined two-dimensional character that is critical to its distinctive electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

K 2 CoS 2 : A two-dimensional in-plane antiferromagnetic insulator

Recent discovery of two-dimensional (2D) magnetic materials has brought magnetism to the flatland and opened up exciting opportunities for the exploration of fundamental physics as well as novel device applications. Here, we predict a thermodynamically stable 2D magnetic material, ${\mathrm{K}}_{2}{\mathrm{CoS}}_{2}$, which retains its in-plane bulk antiferromagnetic (AFM) order down to the monolayer and bilayer limits. Magnetic moments $(2.5{{\mu}}_{B}/\mathrm{Co})$ are found to form a quasi-one-dimensional antiferromagnetically ordered chain of Co atoms. The nonmagnetic electronic spectrum of the monolayer film is found to host flatbands and van Hove singularities, which play a key role in stabilizing the magnetic ground state. Based on classical Monte Carlo simulations, we estimate the Neel temperature for the AFM monolayer to be ${\approx}15\mathrm{K}$. Our study demonstrates that ${\mathrm{K}}_{2}{\mathrm{CoS}}_{2}$ hosts a robust AFM state which persists from the monolayer limit to the bulk material.

2-dimensional systems↗
DOE OSTI2025

High-pressure structural behavior of silicon telluride Si2Te3 nanoplates

The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron x-ray powder diffraction in a diamond anvil cell to 11.5GPa coupled with first-principles theory. Si2Te3 undergoes a phase transition at <1GPa from a trigonal to a hexagonal crystal structure. At higher pressures (>8.5GPa), x-ray diffraction showed the appearance of new peaks possibly coincident with a new phase transition, though we suspect Si2Te3 retains a hexagonal structure. Density functional theory calculations of the band structure reveal metallization above 9.1GPa consistent with previous measurements of the Raman spectra and disappearance of color and transparency at pressure. The theoretical Raman spectra reproduce the prominent features of the experiment, though a deeper analysis suggests that the orientation of Si dimers dramatically influences the vibrational response. Given the complex structure of Si2Te3, simulation of the resulting high-pressure phase is complicated by disordered vacancies and the initial orientations of Si–Si dimers in the crushed layered phase.

Li, Bohan↗
DOE OSTI2015

Raman vibrational spectra of bulk to monolayer Re S 2 with lower symmetry

Lattice structure and symmetry of two-dimensional (2D) layered materials are of key importance to their fundamental mechanical, thermal, electronic and optical properties. Raman spectroscopy, as a convenient and nondestructive tool, however has its limitations on identifying all symmetry allowing Raman modes and determining the corresponding crystal structure of 2D layered materials with high symmetry like graphene and MoS 2 . Due to lower structural symmetry and extraordinary weak interlayer coupling of ReS 2 , we successfully identified all 18 first-order Raman active modes for bulk and monolayer ReS 2 . Without van der Waals (vdW) correction, our local density approximation (LDA) calculations successfully reproduce all the Raman modes. Our calculations also suggest no surface reconstruction effect and the absence of low frequency rigid-layer Raman modes below 100 cm -1 . As a result, combining with Raman and LDA thus provides a general approach for studying the vibrational and structural properties of 2D layered materials with lower symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ultralow-frequency collective compression mode and strong interlayer coupling in multilayer black phosphorus

The recent renaissance of black phosphorus (BP) as a two-dimensional (2D) layered material has generated tremendous interest, but its unique structural characters underlying many of its outstanding properties still need elucidation. Here we report Raman measurements that reveal an ultralow-frequency collective compression mode (CCM) in BP, which is unprecedented among similar 2D layered materials. This novel CCM indicates an unusually strong interlayer coupling, and this result is quantitatively supported by a phonon frequency analysis and first-principles calculations. Moreover, the CCM and another branch of low-frequency Raman modes shift sensitively with changing number of layers, allowing an accurate determination of the thickness up to tens of atomic layers, which is considerably higher than previously achieved by using high-frequency Raman modes. Lastly, these findings offer fundamental insights and practical tools for further exploration of BP as a highly promising new 2D semiconductor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Low- Z polymer sample supports for fixed-target serial femtosecond X-ray crystallography

X-ray free-electron lasers (XFELs) offer a new avenue to the structural probing of complex materials, including biomolecules. Delivery of precious sample to the XFEL beam is a key consideration, as the sample of interest must be serially replaced after each destructive pulse. The fixed-target approach to sample delivery involves depositing samples on a thin-film support and subsequent serial introduction via a translating stage. Some classes of biological materials, including two-dimensional protein crystals, must be introduced on fixed-target supports, as they require a flat surface to prevent sample wrinkling. A series of wafer and transmission electron microscopy (TEM)-style grid supports constructed of low- Z plastic have been custom-designed and produced. Aluminium TEM grid holders were engineered, capable of delivering up to 20 different conventional or plastic TEM grids using fixed-target stages available at the Linac Coherent Light Source (LCLS). As proof-of-principle, X-ray diffraction has been demonstrated from two-dimensional crystals of bacteriorhodopsin and three-dimensional crystals of anthrax toxin protective antigen mounted on these supports at the LCLS. In conclusion, the benefits and limitations of these low- Z fixed-target supports are discussed; it is the authors' belief that they represent a viable and efficient alternative to previously reported fixed-target supports for conducting diffraction studies with XFELs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Impact of reduced graphene oxide on MoS{sub 2} grown by sulfurization of sputtered MoO{sub 3} and Mo precursor films

Monolayer molybdenum disulfide (MoS{sub 2}), a two dimensional semiconducting dichalcogenide material with a bandgap of 1.8–1.9 eV, has demonstrated promise for future use in field effect transistors and optoelectronics. Various approaches have been used for MoS{sub 2} processing, the most common being chemical vapor deposition. During chemical vapor deposition, precursors such as Mo, MoO{sub 3}, and MoCl{sub 5} have been used to form a vapor reaction with sulfur, resulting in thin films of MoS{sub 2}. Currently, MoO{sub 3} ribbons and powder, and MoCl{sub 5} powder have been used. However, the use of ribbons and powder makes it difficult to grow large area-continuous films. Sputtering of Mo is an approach that has demonstrated continuous MoS{sub 2} film growth. In this paper, the authors compare the structural properties of MoS{sub 2} grown by sulfurization of pulse vapor deposited MoO{sub 3} and Mo precursor films. In addition, they have studied the effects that reduced graphene oxide (rGO) has on MoS{sub 2} structure. Reports show that rGO increases MoS{sub 2} grain growth during powder vaporization. Herein, the authors report a grain size increase for MoS{sub 2} when rGO was used during sulfurization of both sputtered Mo and MoO{sub 3} precursors. In addition, our transmission electron microscopy results show a more uniform and continuous film growth for the MoS{sub 2} films produced from Mo when compared to the films produced from MoO{sub 3}. Atomic force microscopy images further confirm this uniform and continuous film growth when Mo precursor was used. Finally, x-ray photoelectron spectroscopy results show that the MoS{sub 2} films produced using both precursors were stoichiometric and had about 7–8 layers in thickness, and that there was a slight improvement in stoichiometry when rGO was used.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of topologically trivial and non-trivial spin textures and their relationships with the topological Hall effect

This proposal has two main goals: (1) to investigate ways to create a variety of spin textures, both topologically trivial and non-trivial, and (2) to establish the relationships between the created spin textures and the topological Hall effect (THE) signal. The approach is achieved by utilizing the van der Waals (vdW) two-dimensional (2D) magnetic materials, such as CrX 3 (X=I, Br, and Cl) and Fe 3 GeTe 2 , transferred onto various substrates with different interactions to create a wide range of spin textures; and utilize Spin helical system, such as Eu metal, and the impact of the thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Design and Optimization of Amorphous Based on Highly Efficient HIT Solar Cell

The objective of this paper is to improve the power conversion efficiency of HIT solar cell using amorphous materials. A high efficiency amorphous material based on two dimensional heterojunction solar cell with thin intrinsic layer is designed and simulated at the research level using Synopsys/RSOFT-Solar Cell utility. The HIT structure composed of TCO/a-Si:H(p)/a-Si:H(i)/c-Si(n)/a-Si:H(i)/a-Si:H(n{sup +})/Ag is created by using of RSOFT CAD. Optical characterization of the cell is performed by Diffract MOD model based on RCWA (rigorous coupled wave analysis) algorithm. Electrical characterization of the cell is done by Solar cell utility using based on Ideal diode method. In addition, optimization of the different layer thickness in the HIT structure is executed to improve the absorption and thereby the photocurrent density. The proposed HIT solar cell structure resulted in an open circuit voltage of 0.751 V, a short circuit current density of 36.37 mA/cm{sup 2} and fill factor of 85.37% contributing to the total power conversion efficiency of 25.91% under AM1.5G. Simulation results showed that the power conversion efficiency is improved by 1.21% as compared to the reference HIT solar cell. This improvement in high efficiency is due to reduction of resistive losses, recombination losses at the hetero junction interface between intrinsic a-Si and c-Si, and optimization of the thicknesses in a-Si and c-Si layers.

14 SOLAR ENERGY↗
NASA NTRS1990

Simplified Models Speed Electroforming Tests

Method of evaluating configurations of electroforming shields reduces cost of evaluation. Applicable to electroformed parts that have axes of symmetry. Involves electroforming material onto two-dimensional approximation of part in question, using side shields to be evaluated. Eliminates expense of constructing full three-dimensional model but makes possible to perform evaluation almost immediately.

Bodemeijer, Ronnald↗
NASA NTRS1990

Experimental observations and finite element analysis of the initiation of fiber microbuckling in notched composite laminates

A better understanding of the factors that affect the semi-circular edge-notched compressive strength is developed, and the associated failure mode(s) of thermoplastic composite laminates with multidirectional stacking sequences are identified. The primary variables in this investigation are the resin nonlinear shear constitutive behavior, stacking sequence (orientation of plies adjacent to the 0 degree plies), resin-rich regions between the 0 degree plies and the off-axis supporting plies, fiber/matrix interfacial bond strength, and initial fiber waviness. Two thermoplastic composite material systems are used in this investigation. The materials are the commercial APC-2 (AS4/PEEK) and a poor interface experimental material, AU4U/PEEK, designed for this investigation. Notched compression specimens are studied at 21, 77, and 132 C. Geometric and material nonlinear two-dimensional finite element analysis is used to model the initiation of fiber microbuckling of both the ideal straight fiber and the more realistic initially wavy fiber. The effects of free surface, fiber constitutive properties, matrix constitutive behavior, initial fiber curvature, and fiber/matrix interfacial bond strength on fiber microbuckling initiation strain levels are considered.

Guynn, E. Gail↗
NASA NTRS2012

Thermal Analysis of Small Re-Entry Probe

The Small Probe Reentry Investigation for TPS Engineering (SPRITE) concept was developed at NASA Ames Research Center to facilitate arc-jet testing of a fully instrumented prototype probe at flight scale. Besides demonstrating the feasibility of testing a flight-scale model and the capability of an on-board data acquisition system, another objective for this project was to investigate the capability of simulation tools to predict thermal environments of the probe/test article and its interior. This paper focuses on finite-element thermal analyses of the SPRITE probe during the arcjet tests. Several iterations were performed during the early design phase to provide critical design parameters and guidelines for testing. The thermal effects of ablation and pyrolysis were incorporated into the final higher-fidelity modeling approach by coupling the finite-element analyses with a two-dimensional thermal protection materials response code. Model predictions show good agreement with thermocouple data obtained during the arcjet test.

Agrawal, Parul↗