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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Complex Pattern Formation from Current-Driven Dynamics of Single-Layer Homoepitaxial Islands on Crystalline Conducting Substrates

In this work, we report a systematic study of complex pattern formation resulting from the driven dynamics of single-layer homoepitaxial islands on surfaces of face-centered-cubic (fcc) crystalline conducting substrates under the action of an externally applied electric field. The analysis is based on an experimentally validated nonlinear model of mass transport via island edge atomic diffusion, which also accounts for edge diffusional anisotropy. We analyze the morphological stability and simulate the field-driven evolution of rounded islands for an electric field oriented along the fast edge diffusion direction. For larger-than-critical island sizes on {110} and {100} fcc substrates, we show that multiple necking instabilities generate complex island patterns, including not-simply-connected void-containing islands mediated by sequences of breakup and coalescence events and distributed symmetrically with respect to the electric field direction. We analyze the dependence of the formed patterns on the original island size and on the duration of application of the external field. Starting from a single large rounded island, we characterize the evolution of the number of daughter islands and their average size and uniformity. The evolution of the average island size follows a universal power-law scaling relation, and the evolution of the total edge length of the islands in the complex pattern follows Kolmogorov-Johnson-Mehl-Avrami kinetics. Our study makes a strong case for the use of electric fields, as precisely controlled macroscopic forcing, toward surface patterning involving complex nanoscale features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Smoothness in the Dini Space of a Single Layer Potential for a Parabolic System in the Plane

We prove estimates in the Dini space for the second order spatial derivative of a vector parabolic single layer potential. We obtain estimates for higher order derivatives of solutions to initial-boundary-value problems for one-dimensional parabolic systems with Dini-continuous coefficients in a curvilinear domain with nonsmooth lateral boundary.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Charge density wave order in 1D mirror twin boundaries of single-layer MoSe 2

Here, We provide direct evidence for the existence of isolated, one-dimensional charge density waves at mirror twin boundaries (MTBs) of single-layer semiconducting MoSe 2 . Such MTBs have been previously observed by transmission electron microscopy and have been predicted to be metallic in MoSe 2 and MoS 2 . Our low-temperature scanning tunnelling microscopy/spectroscopy measurements revealed a substantial bandgap of 100 meV opening at the Fermi energy in the otherwise metallic one-dimensional structures. We found a periodic modulation in the density of states along the MTB, with a wavelength of approximately three lattice constants. In addition to mapping the energy-dependent density of states, we determined the atomic structure and bonding of the MTB through simultaneous high-resolution non-contact atomic force microscopy. Density functional theory calculations based on the observed structure reproduced both the gap opening and the spatially resolved density of states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Plasmonic nanohole array for enhancing the SERS signal of a single layer of graphene in water

In this study, we numerically design and experimentally test a SERS-active substrate for enhancing the SERS signal of a single layer of graphene (SLG) in water. The SLG is placed on top of an array of silver-covered nanoholes in a polymer and is covered with water. Here we report a large enhancement of up to 2×10 5 in the SERS signal of the SLG on the patterned plasmonic nanostructure for a 532nm excitation laser wavelength. We provide a detailed study of the light-graphene interactions by investigating the optical absorption in the SLG, the density of optical states at the location of the SLG, and the extraction efficiency of the SERS signal of the SLG. Our numerical calculations of both the excitation field and the emission rate enhancements support the experimental results. We find that the enhancement is due to the increase in the confinement of electromagnetic fields on the location of the SLG that results in enhanced light absorption in the graphene at the excitation wavelength. We also find that water droplets increase the density of optical radiative states at the location of the SLG, leading to enhanced spontaneous emission rate of graphene at its Raman emission wavelengths.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Geometry Optimization and Charge Density Distribution of Single Layer of ZN-Based Metal-Organic Framework

The set of theoretical approaches were used to obtain the optimized geometries, electronic structure and charge density of single layer of metal-organic framework based on Zn [Zn{sub 2}(TBAP{sub y})(H{sub 2}O){sub 2} · 3.5DEF]{sub n} (MOF-Zn). Infinite monolayer composed of the unit cell of the MOF-Zn was considered. Ground state properties were researched using density functional theory with BLYP and PBE exchange-correlation functionals. The influence of the type of these approaches on the spatial structure and charge density was discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Single-Layer Dititanium Oxide Ti 2 O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Using the first-principles calculations, we report the existence of the single-layer (SL) dititanium oxide Ti 2 O (labeled as MOene) that constructs a novel family of MXene based on transition-metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition-metal carbides and/or nitrides. SL Ti 2 O has high thermal and dynamical stabilities because of the strong Ti–O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of ~12.0 and 6.3 meV for Li and Na diffusion, respectively. When applied as anode materials in lithium-ion batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg –1 ), surpassing the traditional MXenes-based anodes. The superb electrochemical performance stems from the existing anionic electron on Ti 2 O surface. Astonishingly, SL Ti 2 O is also determined to be a superconductor with a superconducting transition temperature (T c ) of ~9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron–phonon coupling in the low-frequency region. Furthermore, this soft-mode behaves much softer upon applying a compressive strain of 2%, leading to a higher T c of 11.9 K. Furthermore, our finding broadens the family of MXenes and could facilitate more experimental efforts toward future nanodevices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Single-layer MoS{sub 2} roughness and sliding friction quenching by interaction with atomically flat substrates

We experimentally study the surface roughness and the lateral friction force in single-layer MoS{sub 2} crystals deposited on different substrates: SiO{sub 2}, mica, and hexagonal boron nitride (h-BN). Roughness and sliding friction measurements are performed by atomic force microscopy. We find a strong dependence of the MoS{sub 2} roughness on the underlying substrate material, being h-BN the substrate which better preserves the flatness of the MoS{sub 2} crystal. The lateral friction also lowers as the roughness decreases, and attains its lowest value for MoS{sub 2} flakes on h-BN substrates. However, it is still higher than for the surface of a bulk MoS{sub 2} crystal, which we attribute to the deformation of the flake due to competing tip-to-flake and flake-to-substrate interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Hourglass Dispersion and Resonance of Magnetic Excitations in the Superconducting State of the Single-Layer Cuprate HgBa 2 CuO 4 + δ Near Optimal Doping

Here, we use neutron scattering to study magnetic excitations near the antiferromagnetic wave vector in the underdoped single-layer cuprate HgBa 2 CuO 4 + δ (superconducting transition temperature T c ≈ 88 K , pseudogap temperature T* ≈ 220 K ). The response is distinctly enhanced below T* and exhibits a Y -shaped dispersion in the pseudogap state, whereas the superconducting state features an X -shaped (hourglass) dispersion and a further resonancelike enhancement. We also observe a large spin gap of about 40 meV in both states. This phenomenology is reminiscent of that exhibited by bilayer cuprates. The resonance spectral weight, irrespective of doping and compound, scales linearly with the putative binding energy of a spin exciton described by an itinerant-spin formalism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Pt Atomic Single-Layer Catalyst Embedded in Defect-Enriched Ceria for Efficient CO Oxidation

The local coordination structure of metal sites essentially determines the performance of supported metal catalysts. Here, using a surface defect enrichment strategy, we successfully fabricated Pt atomic single-layer (Pt ASL ) structures with 100% metal dispersion and precisely controlled local coordination environment (embedded vs adsorbed) derived from Pt single-atoms (Pt 1 ) on ceria-alumina supports. The local coordination environment of Pt 1 not only governs its catalytic activity but also determines the Pt 1 structure evolution upon reduction activation. For CO oxidation, the highest turnover frequency can be achieved on the embedded Pt ASL in the CeO 2 lattice, which is 3.5 times of that on the adsorbed Pt ASL on the CeO 2 surface and 10–70 times of that on Pt1. The favorable CO adsorption on embedded Pt ASL and improved activation/reactivity of lattice oxygen within CeO 2 effectively facilitate the CO oxidation. This work provides new insights for the precise control of the local coordination structure of active metal sites for achieving 100% atomic utilization efficiency and optimal intrinsic catalytic activity for targeted reactions simultaneously.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Preparation of Single-Layer MoS 2x Se 2(1-x) and Mo x W 1-x S 2 Nanosheets with High-Concentration Metallic 1T Phase

The high-yield and scalable production of single-layer ternary transition metal dichalcogenide nanosheets with ≈66% of metallic 1T phase, including MoS 2x Se 2(1-x) and Mo x W 1-x S 2 is here achieved via electrochemical Li-intercalation and the exfoliation method. Thin film MoS 2x Se 2(1-x) nanosheets drop-cast on a fluorine-doped tin oxide substrate are used as an efficient electrocatalyst on the counter electrode for the tri-iodide reduction in a dye-sensitized solar cell.

14 SOLAR ENERGY↗
DOE OSTI2020

Landscape of coexisting excitonic states in the insulating single-layer cuprates and nickelates

We present an ab initio study of the excitonic states of a prototypical high-temperature superconductor La 2 CuO 4 and compare them to the isostructural single-layer nickelate La 2 NiO 4 . A key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La 2 CuO 4 are delocalized and can freely move in the CuO 2 plane without disturbing the antiferromagnetic order. In contrast, in La 2 NiO 4 , we find the low-lying excitonic states to be extremely localized, producing a nearly flat dispersion. The theoretically obtained excitonic dispersion and behavior are in excellent agreement with RIXS observations. To classify the excitons, we project the electron-hole coupling onto each atomic site including the full manifold of atomic orbitals. We find the excitons to be composed of a linear combination of exciton classes, including Mott-Hubbard, d-d, and charge-transfer. The implication of these excitations to the high-T c pairing mechanism is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Permeability of Single–Layer–Free–Standing Meshes at Varying Capillary Pressure via a Novel Method

The permeability of mesh wicks is important for various applications, including two–phase heat transfer. However, the understanding of the permeability of single–layer, free–standing mesh wicks, with liquid–gas interfaces on both sides, is limited. A novel and simpler method is presented to determine the permeability of a free–standing wick and apply it to a representative mesh. This method involves modifying the capillary pressure via elevation and simultaneously measuring the permeability to determine the permeability–capillary pressure relationship. When applied to a copper mesh with plain weave having undergone surface cleaning, the permeability is found to decrease as capillary pressure for deionized water increases. A dimensional analysis is presented to generalize this data for other mesh sizes with similar weaves and fluids. The behavior of mesh in application is modeled, based on the integration of Darcy's law with an analytic function fit to measured data, and parametric studies are conducted to investigate the superficial velocity of liquids through the mesh under varying driving pressures, transport lengths, and liquid viscosity, based on the obtained capillary pressure–permeability relationship. This study provides valuable insights into the transport properties of mesh wicks, with potential applications in fields such as electronics cooling, electrochemical devices, and fluid purification technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Imaging microscopic electronic contrasts at the interface of single-layer WS 2 with oxide and boron nitride substrates

The electronic properties of devices based on two-dimensional materials are significantly influenced by interactions with the substrate and electrode materials. In this work, we use photoemission electron microscopy to investigate the real- and momentum-space electronic structures of electrically contacted single-layer WS 2 stacked on hBN, SiO 2 , and TiO 2 substrates. Furthermore, using work function and X-ray absorption imaging, we single-out clean microscopic regions of each interface type and collect the valence band dispersion. We infer the alignments of the electronic bandgaps and electron affinities from the measured valence band offsets of WS2 and the three substrate materials using a simple electron affinity rule and discuss the implications for vertical band structure engineering using mixed three- and two-dimensional materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Damage and strain in single-layer graphene induced by very-low-energy electron-beam irradiation

From the analysis of the ratio of D peak intensity to G peak intensity in Raman spectroscopy, electron beam irradiation with energies of 100 eV was found to induce damage in single-layer graphene. The damage becomes larger with decreasing electron beam energy. Internal strain in graphene induced by damage under irradiation is further evaluated based on G peak shifts. The dose-dependent internal strain was approximately 2.22% cm{sup 2}/mC at 100 eV and 2.65 Multiplication-Sign 10{sup -2}% cm{sup 2}/mC at 500 eV. The strain induced by the irradiation showed strong dependence on electron energy.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Single-Layer Magnet Phase in Intrinsic Magnetic Topological Insulators, [MnTe][Bi 2 Te 3 ] n , Far beyond the Thermodynamic Limit

The intrinsic magnetic topological insulator (IMTI) family [MnTe][Bi 2 Te 3 ]n has demonstrated magneto-topological properties dependent on n, making it a promising platform for advanced electronics and spintronics. However, due to technical barriers in sample synthesis, their properties in the large n limit remain unknown. To overcome this, we utilized the atomic layer-by-layer molecular beam epitaxy (ALL-MBE) technique and achieved IMTIs with n as large as 15, far beyond that previously reported in bulk crystals or thin films. Then, we discover that the “single-layer magnet (SLM)” phase, primarily determined by intralayer ferromagnetic coupling, emerges for n > ∼4 and remains little affected up to n = 15. Nonetheless, still, nonzero, interlayer ferromagnetic coupling is necessary to stabilize the SLM phase, suggesting that the SLM phase eventually disappears in the n → ∞ limit. This study uncovers the secrets of IMTIs beyond the thermodynamic limit and opens a door to diverse magneto-topological applications.

2D ferromagnets↗
DOE OSTI2017

Effect of Single-Layer MoS 2 on the Geometry, Electronic Structure, and Reactivity of Transition Metal Nanoparticles

We present results of ab initio density functional theory (DFT) based calculations of the geometry, electronic structure, and reactivity of subnanometer-sized (29-atom) transition metal nanoparticles (NPs) (Cu 29 , Ag 29 , and Au 29 ) supported on single-layer MoS 2 . As compared to its pristine form, defect-laden MoS 2 (with a S vacancy row) has relatively larger effect on the above properties of the NPs. The NPs bind more strongly on defect-laden than on pristine MoS 2 (in the order Cu 29 > Ag 29 > Au 29 ), confirming the important role of vacancies in stabilizing the NPs on the support. The presence of vacancies also leads to an increase in charge transfer from the NPs to MoS 2 (with the same elemental trend as for their binding energy) and to a shift of the d-band center of the NPs further toward the Fermi level, in turn influencing their propensity toward chemical activity. We examine the adsorption and dissociation of O 2 as the prototype reactions and find that there is no barrier for O 2 to adsorb on top of an atom at the NP apex, where the frontier orbitals are localized, and that the dissociation channel proceeds through a chemisorbed state. The presence of the support leads to increase in the number of sites at which O 2 can adsorb with similar binding energy (<0.1 eV difference). Interestingly, energy barriers for both dissociation and recombination of O 2 , when adsorbing at the NP apex, increase in the presence of the MoS 2 support. However, since the increase in the barrier for recombination is much larger than for dissociation, the latter should be more favored. Lastly, in particular, for defect-laden MoS 2 supported Au 29 the recombination faces a barrier of 1.36 eV whereas the dissociation does 0.5 eV, implying that the defect-laden support may significantly improve the catalytic performance of Au29 toward oxidation reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural stability of single-layer MoS 2 under large strain

Out-of-plane relaxation can introduce MoS 2 in flexible electronic/optoelectronic devices, while under larger strain it is possible to frustrate the structure of MoS 2 . On the basis of first-principle calculations, we investigated the ideal tensile stress strain relations and failure mechanism of single-layer MoS 2 structure under large strain. Moreover, the instability of phonon modes near the K point results in the decrease of tensile stress under large strain. The relative out-of-plane movement of Mo atoms is found to contribute to the mechanism of the soft phonon mode.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The structure and properties of single-layer and gradient-layered coatings of the Ti–Al–Si–Cr–Mo–S–N system

Using the method of microprobe analysis and transmission electron microscopy, the influence of obtaining conditions upon particular elemental composition and growth structure coatings of Ti–Al–Si–Mo–S–N system was studied. The possibility of formation and characteristics of the structural and elastic-stress state single-layer coatings with nanoscale columnar or equiaxed grains and gradient-layered, combining two types of selected structure, was defined. On the basis of hardness, tribological properties and coating hardness, a conclusion was made about the relative prospects of its use as wear-resistant coatings with a nanocrystalline structure.

36 MATERIALS SCIENCE↗