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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 OSTI2018

Fabry-Perot cavity resonance enabling highly polarization-sensitive double-layer gold grating

We present experimental and theoretical investigations on the polarization properties of a single- and a double-layer gold (Au) grating, serving as a wire grid polarizer. Two layers of Au gratings form a cavity that effectively modulates the transmission and reflection of linearly polarized light. Theoretical calculations based on a transfer matrix method reveals that the double-layer Au grating structure creates an optical cavity exhibiting Fabry-Perot (FP) resonance modes. As compared to a single-layer grating, the FP cavity resonance modes of the double-layer grating significantly enhance the transmission of the transverse magnetic (TM) mode, while suppressing the transmission of the transverse electric (TE) mode. As a result, the extinction ratio of TM to TE transmission for the double-layer grating structure is improved by a factor of approximately 8 in the mid-wave infrared region of 3.4–6 μm. Furthermore, excellent infrared imagery is obtained with over a 600% increase in the ratio of the TM-output voltage (V θ = 0° ) to TE-output voltage (V θ = 90° ). Furthermore, this double-layer Au grating structure has great potential for use in polarimetric imaging applications due to its superior ability to resolve linear polarization signatures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Low-dimensional physics of clay particle size distribution and layer ordering

Abstract Clays are known for their small particle sizes and complex layer stacking. We show here that the limited dimension of clay particles arises from the lack of long-range order in low-dimensional systems. Because of its weak interlayer interaction, a clay mineral can be treated as two separate low-dimensional systems: a 2D system for individual phyllosilicate layers and a quasi-1D system for layer stacking. The layer stacking or ordering in an interstratified clay can be described by a 1D Ising model while the limited extension of individual phyllosilicate layers can be related to a 2D Berezinskii–Kosterlitz–Thouless transition. This treatment allows for a systematic prediction of clay particle size distributions and layer stacking as controlled by the physical and chemical conditions for mineral growth and transformation. Clay minerals provide a useful model system for studying a transition from a 1D to 3D system in crystal growth and for a nanoscale structural manipulation of a general type of layered materials.

42 ENGINEERING↗
DOE OSTI2016

The role of nanoscale seed layers on the enhanced performance of niobium doped TiO 2 thin films on glass

Transparent conducting oxide (TCO) coatings with decreased cost and greater process or performance versatility are needed for a variety of optoelectronic applications. Among potential new TCO candidates, doped titanium dioxide is receiving particular interest. In this study, niobium-doped titania bilayer structures consisting of a nanoscale seed layer (deposited by atomic layer deposition or RF magnetron sputtering) followed by a thick bulk-like layer were grown directly on glass in order to examine the effects of the seed layer processing on the subsequent crystallization and electrical properties of these heterostructures. Observations from Raman spectroscopy suggest that higher oxygen content in the seed layer suppresses the formation of detrimental titania polymorph phases, found in films produced by annealing directly after synthesis without any exposure to oxygen. Here, our results indicate that the generation of excellent Nb:TiO 2 conductors on glass (without breaking vacuum) only occurs within a narrow processing range and that the sequential deposition of oxygen-poor layers on oxygen-rich layers is a critical step towards achieving films with low resistivity.

14 SOLAR ENERGY↗
DOE OSTI2013

High work-function hole transport layers by self-assembly using a fluorinated additive

The hole transport polymer poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonate) (PEDOT:PSS) derives many of its favorable properties from a PSS-rich interfacial layer that forms spontaneously during coating. Since PEDOT:PSS is only usable as a blend it is not possible to study PEDOT:PSS without this interfacial layer. Through the use of the self-doped polymer sulfonated poly(thiophene-3-[2-(2-methoxyethoxy) ethoxy]-2,5-diyl) (S-P3MEET) and a polyfluorinated ionomer (PFI) it is possible to compare transparent conducting organic films with and without interfacial layers and to understand their function. Using neutron reflectometry, we show that PFI preferentially segregates at the top surface of the film during coating and forms a thermally stable surface layer. Because of this distribution we find that even small amounts of PFI increase the electron work function of the HTL. We also find that annealing at 150°C and above reduces the work function compared to samples heated at lower temperatures. Using near edge x-ray absorption fine structure spectroscopy and gas chromatography we show that this reduction in work function is due to S-P3MEET being doped by PFI. Organic photovoltaic devices with S-P3MEET/PFI hole transport layers yield higher power conversion efficiency than devices with pure S-P3MEET or PEDOT:PSS hole transport layers. Additionally, devices with a doped interface layer of S-P3MEET/PFI show superior performance to those with un-doped S-P3MEET.

14 SOLAR ENERGY↗
DOE OSTI2016

The effect of a Ta oxygen scavenger layer on HfO 2 -based resistive switching behavior: Thermodynamic stability, electronic structure, and low-bias transport

Reversible resistive switching between high-resistance and low-resistance states in metal-oxide-metal heterostructures makes them very interesting for applications in random access memories. While recent experimental work has shown that inserting a metallic "oxygen scavenger layer'' between the positive electrode and oxide improves device performance, the fundamental understanding of how the scavenger layer modifies the heterostructure properties is lacking. We use density functional theory to calculate thermodynamic properties and conductance of TiN/HfO 2 /TiN heterostructures with and without a Ta scavenger layer. First, we show that Ta insertion lowers the formation energy of low-resistance states. Second, while the Ta scavenger layer reduces the Schottky barrier height in the high-resistance state by modifying the interface charge at the oxide-electrode interface, the heterostructure maintains a high resistance ratio between high-and low-resistance states. Lastly, we show that the low-bias conductance of device on-states becomes much less sensitive to the spatial distribution of oxygen removed from the HfO 2 in the presence of the Ta layer. By providing a fundamental understanding of the observed improvements with scavenger layers, we open a path to engineer interfaces with oxygen scavenger layers to control and enhance device performance. In turn, this may enable the realization of a non-volatile low-power memory technology with concomitant reduction in energy consumption by consumer electronics and offering significant benefits to society.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Domain state exchange bias in a single layer FeRh thin film formed via low energy ion implantation

Modern spintronics relies heavily on the exchange bias effect to pin the orientation of ferromagnetic layers in magnetic tunnel junctions. The current implementations of exchange bias in magnetic tunnel junctions employ pristine interfaces between antiferromagnetic and ferromagnetic layers. Here we reveal an interfacial exchange bias introduced by a single-step, low-energy ion implantation process in a single layer FeRh thin film. Both 1 keV He + ions and 5 keV Fe + were investigated, their energy selected to ensure the ions would stop within the FeRh film. The ions reduce the metamagnetic transition temperature through defect generation to form a surface layer with ferromagnetic ordering. Temperature dependent magnetism measurements reveal a room temperature exchange bias between the ferromagnetic surface and the antiferromagnetic bulk of ~41 Oe in 5 keV Fe + implanted samples and ~36 Oe for 1 keV He + implanted samples. We directly scrutinize this exchange bias effect in magnetic depth profiles obtained by polarized neutron reflectometry which clearly show a pinned ferromagnetic layer adjacent to the disordered layer created by low energy Fe + ion implantation. These results reveal a novel method to implement exchange bias in an antiferromagnetic layer that can have direct application in the field of spintronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Electrical and chemical characteristics of probe-induced two-dimensional SiO{sub x} protrusion layers

Three two-dimensional SiO{sub x} (x {identical_to} O/Si content ratio and x > 2) protrusion layers of {approx}0.5, {approx}4, and {approx}6 nm high were induced on a native SiO{sub 2} layer by atomic force microscopy (AFM) probes. X-ray photoemission spectroscopy (XPS) was used to reveal the elemental quantity of the photoelectrons, Si 2p core-levels, and Si oxidation states in the three SiO{sub x} protrusion layers and native SiO{sub 2} layer. Pt-coated conductive AFM probes were also exploited to acquire the rectifying current-voltage (IV) characteristics of the three SiO{sub x} protrusion layers and the native SiO{sub 2} layer, indicating all the three SiO{sub x} protrusion layers to be good Schottky diodes.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Computational synthesis of single-layer GaN on refractory materials

The synthesis of single-layer materials relies on suitable substrates. In this paper, we identify suitable substrates for the stabilization and growth of single-layer GaN and characterize the effect of the substrate on the electronic structure of single-layer GaN. We identify two classes of epitaxial substrates, refractory metal diborides and transition-metal dichalcogenides. We find that the refractory diborides provide epitaxial stabilization for the growth and functionalization of single layer GaN. We show that chemical interactions of single layer GaN with the diboride substrates result in n-type doping of the single-layer GaN. Transition-metal dichalcogenides, on the other hand, although epitaxially matched, cannot provide sufficient thermodynamic stabilization for the growth of single layer GaN. Nonetheless, energy band alignments of GaN/metal chalcogenides show that they make good candidates for heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of native oxide layers on copper thin-film tensile properties: A reactive molecular dynamics study

Metal-oxide layers are likely to be present on metallic nano-structures due to either environmental exposure during use, or high temperature processing techniques such as annealing. It is well known that nano-structured metals have vastly different mechanical properties from bulk metals; however, difficulties in modeling the transition between metallic and ionic bonding have prevented the computational investigation of the effects of oxide surface layers. Newly developed charge-optimized many body [Liang et al., Mater. Sci. Eng., R 74, 255 (2013)] potentials are used to perform fully reactive molecular dynamics simulations which elucidate the effects that metal-oxide layers have on the mechanical properties of a copper thin-film. Simulated tensile tests are performed on thin-films while using different strain-rates, temperatures, and oxide thicknesses to evaluate changes in yield stress, modulus, and failure mechanisms. Findings indicate that copper-thin film mechanical properties are strongly affected by native oxide layers. The formed oxide layers have an amorphous structure with lower Cu-O bond-densities than bulk CuO, and a mixture of Cu{sub 2}O and CuO charge character. It is found that oxidation will cause modifications to the strain response of the elastic modulii, producing a stiffened modulii at low temperatures (<75 K) and low strain values (<5%), and a softened modulii at higher temperatures. While under strain, structural reorganization within the oxide layers facilitates brittle yielding through nucleation of defects across the oxide/metal interface. The oxide-free copper thin-film yielding mechanism is found to be a tensile-axis reorientation and grain creation. The oxide layers change the observed yielding mechanism, allowing for the inner copper thin-film to sustain an FCC-to-BCC transition during yielding. The mechanical properties are fit to a thermodynamic model based on classical nucleation theory. The fit implies that the oxidation of the films reduces the activation volume for yielding.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding the charge transport mechanisms through ultrathin SiO x layers in passivated contacts for high-efficiency silicon solar cells

We report on the microscopic structure of the SiO x layer and the transport mechanism in polycrystalline Si (poly-Si) passivated contacts, which enable high-efficiency crystalline Si (c-Si) solar cells. Using electron beam induced current (EBIC) measurements, we accurately map nanoscale conduction-enabling pinholes in 2.2 nm thick SiOx layers in a poly-Si/SiO x /c-Si stack. These conduction enabling pinholes appear as bright spots in EBIC maps due to carrier transport and collection limitations introduced by the insulating 2.2 nm SiO x layer. Performing high-resolution transmission electron microscopy at a bright spot identified with EBIC reveals that conduction pinholes in SiO x can be regions of thin tunneling SiO x rather than a geometric pinhole. Additionally, selectively etching the underlying poly-Si layer in contacts with 1.5 and 2.2 nm thick SiO x layers using tetramethylammonium hydroxide results in pinhole-like etch features in both contacts. However, EBIC measurements for a contact with a thinner, 1.5 nm SiO x layer do not reveal pinholes, which is consistent with uniform tunneling transport through the 1.5 nm SiO x layer. Finally, we theoretically show that reducing the metal to the c-Si contact size from microns, like in the p-type passivated emitter rear contact, to tens of nanometers, like in poly-Si contacts, allows lowering of the unpassivated contact area by several orders of magnitude, thus resulting in excellent passivation, as has been demonstrated for these contacts.

14 SOLAR ENERGY↗
DOE OSTI2021

Structure of the electrical double layer at the ice–water interface

The surface of ice in contact with water contains sites that undergo deprotonation and protonation and can act as adsorption sites for aqueous ions. Therefore, an electrical double layer should form at this interface and existing models for describing the electrical double layer at metal oxide–water interfaces should be able to be modified to describe the surface charge, surface potential, and ionic occupancy at the ice–water interface. I used a surface complexation model along with literature measurements of the zeta potential of ice in brines of various strength and pH to constrain equilibrium constants. I then made predictions of ion site occupancy, surface charge density, and partitioning of counterions between the Stern and diffuse layers. The equilibrium constant for cation adsorption is more than 5 orders of magnitude larger than the other constants, indicating that this reaction dominates even at low salinity. Deprotonated OH sites are predicted to be slightly more abundant than dangling O sites, consistent with previous work. Surface charge densities are on the order of ±0.001 C/m2 and are always negative at the moderate pH values of interest to atmospheric and geophysical applications (6–9). In this pH range, over 99% of the counterions are contained in the Stern layer. This suggests that diffuse layer polarization will not occur because the ionic concentrations in the diffuse layer are nearly identical to those in the bulk electrolyte and that electrical conduction and polarization in the Stern layer will be negligible due to reduced ion mobility.

Daigle, Hugh (ORCID:0000000260628321)↗
DOE OSTI2022

Aero-thermal numerical characterization of blunt fin-induced shock wave–boundary layer interaction and its control through leading-edge cooling injection

This study represents a novel evaluation of active flow control to alleviate the aerothermal penalties created by the blunt fin-induced shock wave–boundary layer interaction. The manuscript analyzes the effect of flow injection on a blunt fin-induced shock wave–boundary layer interaction via computational fluid dynamics simulations with various degrees of resolution. The impact on the mean flow topology and wall variables was investigated utilizing Reynolds-averaged Navier–Stokes simulations. Detached-eddy simulations revealed the low-frequency shock motion, shock wave–boundary layer, and horseshoe vortex interaction. The test article was exposed to two different incoming boundary layer thicknesses; the thicker boundary layer led to the appearance of larger turbulent scales. The Detached-eddy simulations revealed the time history of the shock wave–boundary layer interaction, focusing on the inception and development of the recirculated flow regions. Ultimately, spectral proper orthogonal decomposition was employed to identify the structures associated with the low-frequency shock motion caused by the shock wave–boundary layer interaction.

Lozano, Francisco (ORCID:0000000277871125)↗
DOE OSTI2020

Electron-electron interactions in low-dimensional Si:P delta layers

Scientists have long studied the physics of highly disordered conducting systems, seeking to understand the multitude of quantum phenomena that govern how electrons move through material systems. Recently, research into silicon-based quantum computing has made disordered conducting systems, such as Si:P monolayers embedded in isotopically pure Si, technically relevant. Consequently, applying and advancing the theoretical frameworks developed to describe electron behavior in disordered systems is a necessary objective in this field of research. This study investigates key components of dopant-based Si quantum computing devices: embedded regions of highly doped delta layers (δ layers). We examine the transport behavior and the electron-electron interaction (EEI) physics in embedded Si:P δ layers by means of self-consistent magnetotransport measurements. Parameters associated with the electronic transport offer a meaningful quantitative characterization of δ-layer quality and dopant diffusion. In addition, by examining EEI behaviors in a set of samples with embedded Si:P δ layers produced with different PH3 exposure procedures prior to Si encapsulation, we show how details of material synthesis affect the dimensionality of charge carrier interactions in embedded Si:P δ layers. Furthermore, the relationship between δ-layer confinement and EEI screening lengths is established here. This understanding will help validate important models used for device simulation and design and lead to improvements in the control of electrostatic gating of and tunneling transport through Si:P single atom transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Atomic-layer-resolved composition and electronic structure of the cuprate B i 2 S r 2 CaC u 2 O 8 + δ from soft x-ray standing-wave photoemission

A major remaining challenge in the superconducting cuprates is the unambiguous differentiation of the composition and electronic structure of the CuO 2 layers and those of the intermediate layers. The large c axis for these materials permits employing soft x-ray (930.3 eV) standing wave (SW) excitation in photoemission that yields atomic layer-by-layer depth resolution of these properties. Applying SW photoemission to Bi 2 Sr 2 CaCu 2 O 8+δ yields the depth distribution of atomic composition and the layer-resolved densities of states. We detect significant Ca presence in the SrO layers and oxygen bonding to three different cations. The layer-resolved valence electronic structure is found to be strongly influenced by the atomic supermodulation structure, as determined by comparison to density functional theory calculations, by Ca-Sr intermixing, and by correlation effects associated with the Cu 3 d -3 d Coulomb interaction, further clarifying the complex interactions in this prototypical cuprate. Here, measurements of this type for other quasi-two-dimensional materials with large c represent a promising future direction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Structure-property relationship in layered BaM n 2 S b 2 and B a 2 M n 3 S b 2 O 2

Layered transition-metal compounds have received great attention owing to their physical properties. In this work, we present the structural, electronic, thermal, and magnetic properties of BaMn 2 Sb 2 and Ba 2 Mn 3 Sb 2 O 2 single crystals, both with the layered structure analogous to high-temperature Cu- and Fe-based superconductors. While the Mn moment in the MnSb 4 tetrahedral environment forms a long-range G-type antiferromagnetic (AFM) ordering in both BaMn 2 Sb 2 (T N1 ≈443K) and Ba 2 Mn 3 Sb 2 O 2 (T N1 ≈314K), a short-range AFM order is found in the intercalated MnO 2 layer at a much lower temperature (T N2 ≈60K) coexisting with long-range G-type order in MnSb 4 layer in Ba 2 Mn 3 Sb 2 O 2 . The directions of the ordered moments in these two magnetic sublattices of Ba 2 Mn 3 Sb 2 O 2 are perpendicular to each other, even though the system is electrically conductive. The G-type AFM order in MnSb 4 layers in both compounds is distinct from the stripe-like order in Fe-based superconductors, but the in-plane magnetic structure in MnO 2 layers of Ba 2 Mn 3 Sb 2 O 2 is found to be similar to that in the cuprates. Our study acknowledges the significant and distinct roles of the CuO 2 - and FeAs 4 -type transition metal layers in the structure and their magnetic and electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Widespread Negative Longitudinal Piezoelectric Responses in Ferroelectric Crystals with Layered Structures

In this study, we investigate the underlying mechanisms of the universal negative piezoelectricity in low-dimensional layered materials by carrying out first-principles calculations. Two-dimensional layered ferroelectric CuInP 2 S 6 is analyzed in detail as a typical example, but the theory can be applied to any other low-dimensional layered piezoelectrics. Consistent with the theory proposed in [Phys. Rev. Lett. 119, 207601 (2017), the anomalous negative piezoelectricity in CuInP 2 S 6 also results from its negative clamped-ion term, which cannot be compensated by the positive internal-strain part. Here, we focus on a more general rule by proposing that having a negative clamped-ion term should be universal among piezoelectric materials, which is attributed to the “lag of Wannier center” effect. The internal-strain term, which is the change in polarization due to structural relaxation in response to strain, is mostly determined by the spatial structure and chemical bonding of the material. In a low-dimensional layered piezoelectric material such as CuInP 2 S 6 , the internal-strain term is approximately zero. This is because the internal structure of the molecular layers, which are bonded by the weak van der Waals interaction, responds little to the strain. As a result, the magnitude of the dipole, which depends strongly on the dimension and structure of the molecular layer, also has a small response with respect to strain. An equation bridging the internal strain responses in low-dimensional and three-dimensional piezoelectrics is also derived to analytically express this point. This work aims to deepen our understanding about this anomalous piezoelectric effect, especially in low-dimensional layered materials, and provide strategies for discovering materials with novel electromechanical properties.

2-dimensional systems↗
DOE OSTI2024

Absence of hydrogen insertion into highly crystalline superconducting infinite layer nickelates

Here, the discovery of superconductivity in the infinite layer nickelates introduced a materials system analogous to the cuprates for the study of unconventional superconductivity. The synthesis of infinite layer nickelates, (RNiO 2 , R = lanthanide) often uses calcium hydride (CaH 2 ) to facilitate the deintercalation of apical site oxygen atoms from a precursor perovskite (RNiO 3 ) phase via topotactic reduction. However, it remains uncertain whether the use of CaH 2 results in the insertion of hydrogen into the infinite layer structure, and if it does, what the implications are for superconductivity. To quantify the hydrogen composition of highly crystalline infinite layer nickelates, we synthesized Nd 1-x⁢ Sr x ⁢NiO 2 thin films on LSAT substrates and conducted time-of-flight secondary ion mass spectroscopy measurements to generate hydrogen depth profiles. We compare the hydrogen density of nickelates prepared with and without a SrTiO 3 capping layer. Additionally, we measure the hydrogen content in nickelate samples at various doping levels spanning the superconducting phase space, including the underdoped, optimally doped, and overdoped regime. We report no significant increase in hydrogen density between the perovskite and infinite layer phases in any of the measured samples. Furthermore, we put an upperbound on the hydrogen concentration of our nickelate samples to Nd 1-x Sr x ⁢NiO 2 ⁢H 0.05 . Our results imply that hydrogen is not responsible for the emergence of superconductivity in the infinite layer nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Composition and in situ structure of the Methanospirillum hungatei cell envelope and surface layer

Archaea share genomic similarities with Eukarya and cellular architectural similarities with Bacteria, though archaeal and bacterial surface layers (S-layers) differ. Using cellular cryo–electron tomography, we visualized the S-layer lattice surroundingMethanospirillum hungatei, a methanogenic archaeon. Though more compact than known structures,M. hungatei’s S-layer is a flexible hexagonal lattice of dome-shaped tiles, uniformly spaced from both the overlying cell sheath and the underlying cell membrane. Subtomogram averaging resolved the S-layer hexamer tile at 6.4-angstrom resolution. By fitting an AlphaFold model into hexamer tiles in flat and curved conformations, we uncover intra- and intertile interactions that contribute to the S-layer’s cylindrical and flexible architecture, along with a spacer extension for cell membrane attachment.M. hungateicell’s end plug structure, likely composed of S-layer isoforms, further highlights the uniqueness of this archaeal cell. These structural features offer advantages for methane release and reflect divergent evolutionary adaptations to environmental pressures during early microbial emergence.

Science & Technology - Other Topics↗