Search NASA⌕ Search

SEARCH · Search NASA

Results for “Layered material”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electronic structure, magnetic properties, spin orientation, and doping effect in Mn 3 Si 2 Te 6

The layered material Mn 3 Si 2 Te 6 , with alternating stacking honeycomb and triangular layers, is attracting considerable attention due to its rich physical properties. Here, in this study, using density functional theory and classical Monte Carlo (MC) methods, we systematically study this system with the 3d 5 electronic configuration. Near the Fermi level, the states are mainly contributed by Te 5p orbitals hybridized with Mn 3d orbitals, resembling a charge-transfer system. Furthermore, the spin orientations of the ferrimagnetic (FiM) ground state display different conductive behaviors when along the ab plane or out-of-plane directions: insulating vs metallic states. The energy difference between the FiM [110] insulating and FiM [001] metallic phases is very small (~0.71 meV/Mn) . Changing the angle θ of spin orientation from in-plane to out-of-plane directions, the band gaps of this system are gradually reduced, leading to an insulator-metal transition, resulting in an enhanced electrical conductivity, related to the colossal angular magnetoresistance (MR) effect. Although the three main magnetic couplings were found to be antiferromagnetic, overall the ground state is FiM. In addition, we also constructed the magnetic phase diagram using the classical XY spin model studied with the MC method. Three magnetic phases were obtained, including antiferromagnetic order, noncollinear spin patterns, and FiM order. Moreover, we also investigated the Se and Ge doping into the Mn 3 Si 2 Te 6 system: the FiM state has the lowest energy among the magnetic candidates for both Se- and Ge-doped cases. The magnetic anisotropy energy (MAE) decreases in the Se-doped case because the Mn orbital moment is reduced as the doping x increases. Due to the small spin-orbit-coupling effect of Se, the insulator-metal transition caused by the spin orientation disappears in the Se-doped case, resulting in an insulating phase in the FiM [001] phase. This causes a reduced colossal angular MR. However, both the MAE and the band gap of the Ge-doped case do not change much with increasing doping x . Our results for Mn 3 Si 2 Te 6 could provide guidance to experimentalists and theorists working on this system or related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The role of temperature on defect diffusion and nanoscale patterning in graphene

Graphene is of great scientific interest due to a variety of unique properties such as ballistic transport, spin selectivity, the quantum hall effect, and other quantum properties. Nanopatterning and atomic scale modifications of graphene are expected to enable further control over its intrinsic properties, providing ways to tune the electronic properties through geometric and strain effects, introduce edge states and other local or extended topological defects, and sculpt circuit paths. The focused beam of a scanning transmission electron microscope (STEM) can be used to remove atoms, enabling milling, doping, and deposition. Utilization of a STEM as an atomic scale fabrication platform is increasing; however, a detailed understanding of beam-induced processes and the subsequent cascade of aftereffects is lacking. Here, we examine the electron beam effects on atomically clean graphene at a variety of temperatures ranging from 400 to 1000 °C. We find that temperature plays a significant role in the milling rate and moderates competing processes of carbon adatom coalescence, graphene healing, and the diffusion (and recombination) of defects. The results of this work can be applied to a wider range of 2D materials and introduce better understanding of defect evolution in graphite and other bulk layered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Develop On-Demand nanoplasmonic Device Concepts in a Semiconductor Compatible Hybrid System. Final Report

This report summarizes the research activities supported by the U.S. Department of Energy grant DE-SC-0010399. The goal of this project is to is to develop an on-demand nanoplasmonic platform that combines emerging oxide nanoelectronics with a low-loss semiconductor-friendly plasmonic materials. Toward this goal, several unique heterostructures formed between complex oxides and 2D layered materials have been developed. Based on these material systems, a set of atomic force microscope (AFM) based techniques have been developed that can allow long-living and reversible material phase transitions to be manipulated in nanoscale at room temperature. Using such technique and through interface coupling, we can effectively tune the plasmon propagations in unconventional plasmonic materials such as graphene and VO 2 . In addition, we also discovered a plethora of novel interface enabled electro-optic effects, including the spatial modulation of light using 2DEG, a giant programmable photothermoelectric effects at room temperature, a light induced superconducting transition, and a tunable giant third order optical nonlinearities. These major results are outlined in this report, along with lists of project participants and products.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

Thermophysical properties of plasma sprayed coatings

Thermophysical properties of plasma sprayed materials were determined for the following plasma sprayed materials: CaO - stabilized ZrO2, Y2O3 - stabilized ZerO2, Al2O3, HfO2 Mo, nichrome, NiAl, Mo-ZrO2, and MoAl2O3 mixtures. In all cases the thermal conductivity of the as-sprayed materials was found to be considerably lower than that of the bulk material. The flash-laser thermal diffusivity technique was used both for diffusivity determination of single-layer materials and to determine the thermal contact resistance at the interface of two-layer specimens.

Wilkes, K. E.↗
NASA NTRS1993

Multilayer mirrors and filters for imaging the earth's inner magnetosphere

The requirements for imaging the inner magnetosphere in the light of 304-A He(+) emission are examined. The expected EUV emission spectrum of the inner magnetosphere is used to establish guidelines for the performance of the imager's multilayer mirrors and filters. The design of multilayer mirrors and the results of a computer search that determines the best multilayer mirror design for this application are discussed. B4C, Be, Si, and SiC are identified as promising top-layer materials for a multilayer 304-A mirror, while Al, Mg, and Mg2Si are recommended for other layers. Si-passivated Te and a combination of Al or Si with B or C are promising filter materials for this application.

Schulze, Dean W.↗
DOE OSTI2020

Data-driven studies of magnetic two-dimensional materials

We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A 2 B 2 X 6 , based on the known material Cr 2 Ge 2 Te 6 , using density functional theory (DFT) calculations and machine learning methods to determine their magnetic properties, such as magnetic order and magnetic moment. We also examine formation energies and use them as a proxy for chemical stability. We show that machine learning tools, combined with DFT calculations, can provide a computationally efficient means to predict properties of such two-dimensional (2D) magnetic materials. Our data analytics approach provides insights into the microscopic origins of magnetic ordering in these systems. For instance, we find that the X site strongly affects the magnetic coupling between neighboring A sites, which drives the magnetic ordering. Our approach opens new ways for rapid discovery of chemically stable vdW materials that exhibit magnetic behavior.

42 ENGINEERING↗
DOE OSTI2022

Ab Initio Simulation of Amorphous Graphite

An amorphous graphite material has been predicted from molecular dynamics simulation using ab initio methods. Carbon materials reveal a strong proclivity to convert into a sp 2 network and then layer at temperatures near 3000 K within a density range of ca. 2.2–2.8 g/cm 3 . Each layer of amorphous graphite is a monolayer of amorphous graphene including pentagons and heptagons in addition to hexagons, and the planes are separated by about 3.1 Å. The layering transition has been studied using various structural and dynamical analyses. The transition is unique as one of partial ordering (long range order of planes and galleries, but topological disorder in the planes). The planes are quite flat, even though monolayer amorphous graphene puckers near pentagonal sites. Interplane cohesion is due partly to non-Van der Waals interactions. The structural disorder has been studied closely, especially the consequences of disorder to electronic transport. Finally, it is expected that the transition elucidated here may be salient to other layered materials.

42 ENGINEERING↗
DOE OSTI2026

Intercalation-Induced Amorphization Boosts Aqueous Magnesium-Ion Storage

The design of aqueous battery cathode materials that can store divalent ions with high capacity and satisfactory reversibility is of great technical importance and challenge. Here, we report that divalent Mg 2+ storage is facilitated by an intercalation-induced amorphization of vanadate electrode materials. Electrokinetic analyses and in situ synchrotron X-ray diffraction and absorption spectroscopy collectively demonstrate that vanadate layered materials (Li–V 3 O 8 ) undergo a structural transformation to amorphization induced by Mg 2+ intercalation, and a reversible restoration of crystalline structure upon Mg 2+ deintercalation. Debye scattering simulations suggest that intercalation-induced turbostratic disorder, especially random rotations, translational shifts, oscillatory motions, or varied interlayer spacing of adjacent V–O molecular layers, could be responsible for the observed amorphization. The highly distorted local structure, in turn, facilitates Mg 2+ intercalation across the vanadate electrode materials, responsible for nearly 3/7 of the total Mg 2+ ions intercalated. The study presented reveals an intriguing relationship between ion transport and the reversible amorphization-to-crystallization dynamics it induces, opening a paradigm for designing advanced aqueous battery electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local spin structure in the layered van der Waals materials MnPS 𝑥 ⁢Se 3−𝑥

Two-dimensional (2D) layered materials, whether in bulk form or reduced to just a single layer, have potential applications in spintronics and capacity for advanced quantum phenomena. A prerequisite for harnessing these opportunities lies in gaining a comprehensive understanding of the spin behavior in 2D materials. The low dimensionality motivates an understanding of the spin correlations over a wide length scale, from local to long-range order. In this context, we focus on the magnetism in bulk MnPSe 3 and MnPS 3 , 2D layered van der Waals antiferromagnetic semiconductors. These materials have similar honeycomb Mn layers and magnetic ordering temperatures, but distinct spin orientations and exchange interactions. Here, we utilize neutron scattering to gain deeper insights into the local magnetic structures and spin correlations in the paramagnetic and ordered phases by systematically investigating a MnPS 𝑥 ⁢Se 3−𝑥 (𝑥 = 0, 1, 1.5, 2, 3) series of powder samples using total neutron scattering measurements. By employing magnetic pair distribution function analysis, we unraveled the short-range magnetic correlations in these materials and explored how the nonmagnetic anion S/Se mixing impacts the magnetic correlations. The results reveal that the magnetism can be gradually tuned through alteration of the nonmagnetic S/Se content, which tunes the atomic structure. The change in magnetic structure is also accompanied by a control of the magnetic correlation length within the 2D honeycomb layers. Complimentary inelastic neutron scattering measurements allowed a quantification of the change in the magnetic exchange interactions for the series and further highlighted the gradual evolution of spin interactions in the series MnPS 𝑥 ⁢Se 3−𝑥 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface (GFS) model, here we develop an approach to efficiently determine the tendency of exfoliation of 2D materials from their bulk crystals or semi-infinite substrates. By constructing appropriate surface configurations, we may calculate the exfoliation energy more precisely and quickly than the traditional way with the slab model. Furthermore, the GFS approach can provide angle-resolved photoemission spectroscopy of surface systems for direct comparison with experimental data. In this work, our findings indicate that the GFS approach is powerful for studies of 2D materials and various surface problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Elucidating the Redox Behavior during Atomic Layer Deposition on Lithium-Ion Battery Cathode Materials

Atomic layer deposition (ALD) has emerged as a promising technology for applying ultrathin protective coatings on lithium-ion battery (LIB) cathode surfaces to improve their cycling stability. While there have been numerous reports evaluating the electrochemical performance of these surface-modified cathode materials, the chemical changes induced on the surface of the cathode materials upon ALD coating are not fully studied. This paper describes a systematic investigation to understand the interfacial changes of 12 different cathode materials upon coating with aluminum oxide (Al 2 O 3 ) using trimethyl aluminum (TMA) and H 2 O, and aluminum fluoride (AlF 3 ) using TMA and hydrogen fluoride pyridine (HFPy). Here, the surface composition of these cathode materials, which range from simple transition metal oxides (e.g. NiO and MnO) to complex multi-element cathode materials (e.g. LiNi x Mn 1-x-y Co y O 2 , NMC), was studied via X-ray photoelectron spectroscopy (XPS). The XPS measurements reveal that the transition metals in the cathode materials undergo selective oxidation/reduction depending upon the nature of the precursor, the coating, and the cathode material. The ability to chemically modify the surface of cathode materials via vapor-phase precursor adsorption will open new avenues to systematically control the interface of the cathode materials in LIBs that are not possible by conventional coating methods.

25 ENERGY STORAGE↗
DOE OSTI2024

Encapsulation Materials Tailored to Perovskite Photovoltaics

The work combines NREL as the world leader in perovskite and polymeric materials, and teams them up with The Dow Chemical Company, the world leader in commercial production of PV encapsulation materials. The team will design and evaluate encapsulation materials that are tailored to perovskite photovoltaics. Demonstration of polyolefin-based encapsulants for perovskite PV will be impactful for a number of reasons: 1) There is no clear-cut choice for encapsulation for perovskite PV to date. 2) There is high synthetic control of the material properties for future perovskite module designs. 3) Among the candidate materials, they have the highest barrier properties, 4) Polyolefins are the most prevalent (>20 million metric tons consumed in the US alone) and inexpensive (<1.5 $USD/kg) polymers used worldwide. 5) They are recyclable and may play a role in future of circular PV materials. 6) They are manufactured domestically. The work also highlights careful design of perovskite transport layer materials for surviving vacuum encapsulation.

14 SOLAR ENERGY↗
DOE OSTI2020

Insulation for conductors

An insulative assembly includes an insulative mica-based carrier film and first and second resistive grading layers joined to opposite sides of the mica-based carrier film. The first resistive material layer is configured to engage one or more conductors and insulate the one or more conductors from at least one other conductor. A method for creating an insulative assembly for one or more conductors includes obtaining an insulative mica-based carrier film, depositing a first resistive grading layer on a first side of the mica-based carrier film, and depositing a second resistive grading layer on an opposite, second first side of the mica-based carrier film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Tectonic plates, D (double prime) thermal structure, and the nature of mantle plumes

It is proposed that subducting tectonic plates can affect the nature of thermal mantle plumes by determining the temperature drop across a plume source layer. The temperature drop affects source layer stability and the morphology of plumes emitted from it. Numerical models are presented to demonstrate how introduction of platelike behavior in a convecting temperature dependent medium, driven by a combination of internal and basal heating, can increase the temperature drop across the lower boundary layer. The temperature drop increases dramatically following introduction of platelike behavior due to formation of a cold temperature inversion above the lower boundary layer. This thermal inversion, induced by deposition of upper boundary layer material to the system base, decays in time, but the temperature drop across the lower boundary layer always remains considerably higher than in models lacking platelike behavior. On the basis of model-inferred boundary layer temperature drops and previous studies of plume dynamics, we argue that generally accepted notions as to the nature of mantle plumes on Earth may hinge on the presence of plates. The implication for Mars and Venus, planets apparently lacking plate tectonics, is that mantle plumes of these planets may differ morphologically from those of Earth. A corollary model-based argument is that as a result of slab-induced thermal inversions above the core mantle boundary the lower most mantle may be subadiabatic, on average (in space and time), if major plate reorganization timescales are less than those acquired to diffuse newly deposited slab material.

Lenardic, A.↗
DOE OSTI2022

Visible Out-of-plane Polarized Luminescence and Electronic Resonance in Black Phosphorus

Black phosphorus (BP) is unique among layered materials because of its homonuclear lattice and strong structural anisotropy. While recent investigations on few-layer BP have extensively explored the in-plane (a, c) anisotropy, much less attention has been given to the out-of-plane direction (b). Here, the optical response from bulk BP is probed using polarization-resolved photoluminescence (PL), photoluminescence excitation (PLE), and resonant Raman scattering along the zigzag, out-of-plane, and armchair directions. An unexpected b-polarized luminescence emission is detected in the visible, far above the fundamental gap. PLE indicates that this emission is generated through b-polarized excitation at 2.3 eV. The same electronic resonance is observed in resonant Raman with the enhancement of the A g phonon modes scattering efficiency. These experimental results are fully consistent with DFT calculations of the permittivity tensor elements and demonstrate the remarkable extent to which the anisotropy influences the optical properties and carrier dynamics in black phosphorus.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Practical calculation of laminar and turbulent bled-off boundary layers

Bleed-off of boundary layer material is shown to be an effective means for reducing drag by conserving the laminar boundary layer and preventing separation of the turbulent boundary layer. The case in which the two effects of bleed-off overlap is examined. Empirical methods are extended to the case of bleed-off. Laminar and turbulent boundary layers are treated simultaneously and the approximation differential equations are solved without an uncertain error. The case without bleed-off is also treated.

Eppler, R.↗
NASA NTRS1979

Optimum bandgap of several III-V heterojunction solar cells

Results of computer analysis of AlAs/Ga(1-x)As n-on-p heterojunction solar cells are presented with particular consideration given to interface recombination effects. It is found that, for an AlAs window layer, GaAs appears to be the optimum semiconductor for the active layer. Furthermore, even if the interface recombination is neglected, GaAs comes so close to being the optimum III-V active layer material that the additional effort required to incorporate a few percent of InAs into the active layer appears to be much greater than any expected efficiency increase.

Sutherland, J. E.↗