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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spectroscopic and Chemical Properties of Ionic Liquids: Computational Study

A brief account is given of highlights of our computational efforts – often in collaboration with experimental groups – to understand spectroscopic and chemical properties of ionic liquids (ILs). Molecular dynamics, including their inhomogeneous character, responsible for key spectral features observed in dielectric absorption, infra-red (IR) and fluorescence correlation spectroscopy (FCS) measurements are elucidated. Mechanisms of chemical processes involving imidazolium-based ILs are illustrated for CO 2 capture and related reactions, transesterification of cellulose, and Au nanocluster-catalyzed Suzuki cross-coupling reaction with attention paid to differing roles of IL ions. A comparison with experiments is also made.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Single-photon superradiance in individual caesium lead halide quantum dots

The brightness of an emitter is ultimately described by Fermi’s golden rule, with a radiative rate proportional to its oscillator strength times the local density of photonic states. As the oscillator strength is an intrinsic material property, the quest for ever brighter emission has relied on the local density of photonic states engineering, using dielectric or plasmonic resonators. By contrast, a much less explored avenue is to boost the oscillator strength, and hence the emission rate, using a collective behaviour termed superradiance. Recently, it was proposed that the latter can be realized using the giant oscillator-strength transitions of a weakly confined exciton in a quantum well when its coherent motion extends over many unit cells. Here we demonstrate single-photon superradiance in perovskite quantum dots with a sub-100 picosecond radiative decay time, almost as short as the reported exciton coherence time. The characteristic dependence of radiative rates on the size, composition and temperature of the quantum dot suggests the formation of giant transition dipoles, as confirmed by effective-mass calculations. The results aid in the development of ultrabright, coherent quantum light sources and attest that quantum effects, for example, single-photon emission, persist in nanoparticles ten times larger than the exciton Bohr radius.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study

We report crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups. Here, we present a systematic study of the electronic and optical properties of BN focusing on its comparison with BP. To this end, we use the state-of-the-art quasiparticle self-consistent GW approach with vertex corrections in both the electronic and optical channels. Despite many similarities, the properties of BN are found to be considerably different. Unlike BP, BN exhibits a larger optical gap (2.5 vs 0.26 eV), making BN transparent in the visible spectral region with a highly anisotropic optical response. This difference can be primarily attributed to a considerably reduced dielectric screening in BN, leading to enhancement of the effective Coulomb interaction. Despite relatively strong Coulomb interaction, exciton formation is largely suppressed in both materials. Our analysis of the elastic properties shows exceptionally high stiffness of BN, comparable to that of diamond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1972

Use of a three-layer distributed RC network to produce two pairs of complex conjugate zeros

The properties of a three layer distributed RC network consisting of two layers of resistive material separated by a dielectric are described. When the three layer network is used as a three terminal element by connecting conducting terminal strips across the ends of one of the resistive layers and the center of the other resistive layer, the network may be used to produce pairs of complex conjugate transmission zeros. The location of these zeros are determined by the parameters of the network. Design charts for determining the zero positions are included as part of the report.

Huelsman, L. P.↗
NASA NTRS1986

Optical constants of GaAs-AlGaAs superlattices and multiple quantum wells

The optical properties of GaAs-Al sub x Ga sub 1-xAs superlattices are calculated as a function of the frequency and superlattice structure. The comutations are performed using a partition method which combines the vectors k.p method with the pseudopotential technique. The influence of the super-structure on the electronic properties of the systems is accounted for by appropriate quantization conditions. The anisotropy and structure dependence of the dielectric constant result mainly from the contribution of the gamma region while the contributions of the other regions of the Brillouin zone are rather insensitive to the superlattice structure. The superlattice index of refraction values are shown to attain maxima at the various quantized transition energies, where for certain structures, the difference between the refractive indices of the superlattices and its corresponding Al sub x Ga sub 1-xAs alloy can be as large as 2%. In general results are in good agreement with the experimental data.

Kahen, K. B.↗
NASA NTRS2000

The Influence of Microphysical Cloud Parameterization on Microwave Brightness Temperatures

The microphysical parameterization of clouds and rain-cells plays a central role in atmospheric forward radiative transfer models used in calculating passive microwave brightness temperatures. The absorption and scattering properties of a hydrometeor-laden atmosphere are governed by particle phase, size distribution, aggregate density., shape, and dielectric constant. This study identifies the sensitivity of brightness temperatures with respect to the microphysical cloud parameterization. Cloud parameterizations for wideband (6-410 GHz observations of baseline brightness temperatures were studied for four evolutionary stages of an oceanic convective storm using a five-phase hydrometeor model in a planar-stratified scattering-based radiative transfer model. Five other microphysical cloud parameterizations were compared to the baseline calculations to evaluate brightness temperature sensitivity to gross changes in the hydrometeor size distributions and the ice-air-water ratios in the frozen or partly frozen phase. The comparison shows that, enlarging the rain drop size or adding water to the partly Frozen hydrometeor mix warms brightness temperatures by up to .55 K at 6 GHz. The cooling signature caused by ice scattering intensifies with increasing ice concentrations and at higher frequencies. An additional comparison to measured Convection and Moisture LA Experiment (CAMEX 3) brightness temperatures shows that in general all but, two parameterizations produce calculated T(sub B)'s that fall within the observed clear-air minima and maxima. The exceptions are for parameterizations that, enhance the scattering characteristics of frozen hydrometeors.

Skofronick-Jackson, Gail M.↗
NASA NTRS2012

Integrated Optics Achromatic Nuller for Stellar Interferometry

This innovation will replace a beam combiner, a phase shifter, and a mode conditioner, thus simplifying the system design and alignment, and saving weight and space in future missions. This nuller is a dielectric-waveguide-based, four-port asymmetric coupler. Its nulling performance is based on the mode-sorting property of adiabatic asymmetric couplers that are intrinsically achromatic. This nuller has been designed, and its performance modeled, in the 6.5-micrometer to 9.25-micrometer spectral interval (36% bandwidth). The calculated suppression of starlight for this 15-cm-long device is 10(exp -5) or better through the whole bandwidth. This is enough to satisfy requirements of a flagship exoplanet-characterization mission. Nulling interferometry is an approach to starlight suppression that will allow the detection and spectral characterization of Earth-like exoplanets. Nulling interferometers separate the light originating from a dim planet from the bright starlight by placing the star at the bottom of a deep, destructive interference fringe, where the starlight is effectively cancelled, or nulled, thus allowing the faint off-axis light to be much more easily seen. This process is referred to as nulling of the starlight. Achromatic nulling technology is a critical component that provides the starlight suppression in interferometer-based observatories. Previously considered space-based interferometers are aimed at approximately 6-to-20-micrometer spectral range. While containing the spectral features of many gases that are considered to be signatures of life, it also offers better planet-to-star brightness ratio than shorter wavelengths. In the Integrated Optics Achromatic Nuller (IOAN) device, the two beams from the interferometer's collecting telescopes pass through the same focusing optic and are incident on the input of the nuller.

Ksendzov, Alexander↗
DOE OSTI2023

Engineering Relaxor Behavior in (BaTiO 3 ) n /(SrTiO 3 ) n Superlattices

Complex-oxide superlattices provide a pathway to numerous emergent phenomena because of the juxtaposition of disparate properties and the strong interfacial interactions in these unit-cell-precise structures. This is particularly true in superlattices of ferroelectric and dielectric materials, wherein new forms of ferroelectricity, exotic dipolar textures, and distinctive domain structures can be produced. Here, in this study, relaxor-like behavior, typically associated with the chemical inhomogeneity and complexity of solid solutions, is observed in (BaTiO 3 ) n /(SrTiO 3 ) n (n = 4–20 unit cells) superlattices. Dielectric studies and subsequent Vogel–Fulcher analysis show significant frequency dispersion of the dielectric maximum across a range of periodicities, with enhanced dielectric constant and more robust relaxor behavior for smaller period n. Bond-valence molecular-dynamics simulations predict the relaxor-like behavior observed experimentally, and interpretations of the polar patterns via 2D discrete-wavelet transforms in shorter-period superlattices suggest that the relaxor behavior arises from shape variations of the dipolar configurations, in contrast to frozen antipolar stripe domains in longer-period superlattices (n = 16). Moreover, the size and shape of the dipolar configurations are tuned by superlattice periodicity, thus providing a definitive design strategy to use superlattice layering to create relaxor-like behavior which may expand the ability to control desired properties in these complex systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.

Science & Technology - Other Topics↗
NASA NTRS2014

A Spatially Coherent Global Soil Moisture Product with Improved Temporal Resolution

Global soil moisture products that are completely independent of any type of ancillary data and solely rely on satellite observations are presented. Additionally, we further develop an existing downscaling technique that enhances the spatial resolution of such products to approximately 11 km. These products are based on internal modules of the Land Parameter Retrieval Model (LPRM), an algorithm that uses the radiative transfer equation to link soil moisture, vegetation optical depth and land surface temperature to observed brightness temperatures. The soil moisture product that is independent of any type of ancillary data uses the internally calculated dielectric constant as a soil moisture proxy. This data product is not influenced by errors associated with coarse-scale global soil property maps or by any other type of forcing (e.g. re-analysis) data and is therefore solely based on satellite microwave observations. The second step builds upon recent developments to increase the spatial resolution of the LPRM retrievals using a smoothing filter downscaling method. With this method we can attain a spatial resolution that can be more useful at the scale of local and regional hydrological studies as well. The steps presented in this paper were applied to observations from the Advanced Microwave Scanning Radiometer-Earth Observing System (AMSR-E). The newly derived data sets were validated using ground-based observations from the International Soil Moisture Network (ISMN). The internally calculated dielectric constant product results in significantly more days with valid retrievals than the original soil moisture data products, in particular over arid regions. The dielectric constant product resulted in similar correlations with in situ data as the original soil moisture data product. Together, these findings demonstrate the usefulness of this new dielectric constant product for the hydrological modeling community and climate studies. A case study on the Australian Fitzroy catchment demonstrated that the downscaled data product has a more detailed spatial description of soil moisture, especially during wet and dry conditions with more pronounced dry and wet regions within the catchment. The increased resolution data products could therefore improve runoff predictions and this study demonstrated the potential added value of a transitioning from a spatial resolution of 56 km toward a higher resolution of 11 km. The hydrological implications of these newly developed data records are not only linked to AMSR-E satellite data, but also to the next generation Soil Moisture Active and Passive (SMAP) mission where a 9 km spatial resolution is the target resolution for satellite soil moisture products. The new data products will not replace the current LPRM products, but will be added to the existing array of data products and will become publicly available through our data portals.

spatial↗
DOE OSTI2021

Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW

Interfaces formed between monolayer transition metal dichalcogenides and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor heterostructures in general. An accurate characterization of the frontier energy level alignment at these interfaces is key in the fundamental understanding of the charge transfer dynamics between the two photon absorbers. Here, we employ the first-principles substrate screening GW approach to quantitatively characterize the quasiparticle electronic structure of a series of interfaces: metal-free phthalocyanine (H 2 Pc) adsorbed on monolayer MX 2 (M = Mo, W; X = S, Se) and zinc phthalocyanine (ZnPc) adsorbed on MoX 2 (X = S, Se). Furthermore, we reveal the dielectric screening effect of the commonly used α-quartz (SiO 2 ) substrate on the H 2 Pc:MoS 2 interface using the dielectric embedding GW approach. Our calculations furnish a systematic set of GW results for these interfaces, providing the structure–property relationship across a series of similar systems and benchmarks for future experimental and theoretical studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Dipole antenna in space - Time periodic media.

Study and solution of the problem of dipole radiation in sinusoidally space-time periodic media. The space-time periodicity can be considered as due to a strong pump wave and is expressed as a traveling-wave type change in the dielectric constant or the plasma density. The solution also covers the limit case of a sinusoidally stratified medium. The solution is formulated in a matrix form such that the basic results and diagrams apply, with minor changes, to the different cases studied: electric and magnetic dipole in a dielectric, plasma, and uniaxial plasma. The wave-vector diagram is used extensively in studying and presenting the different properties of the solution: caustics, effect of the disturbance (pump wave) motion, harmonics, radiation outside the allowed cone in a uniaxial plasma. Many dipole radiation patterns are given, and their features are explained physically. Finally, the solution and results obtained are extended to certain generally space-time periodic media.

Elachi, C.↗
NASA NTRS1975

Two-electron bond-orbital model, 1

Harrison's one-electron bond-orbital model of tetrahedrally coordinated solids was generalized to a two-electron model, using an extension of the method of Falicov and Harris for treating the hydrogen molecule. The six eigenvalues and eigenstates of the two-electron anion-cation Hamiltonian entering this theory can be found exactly general. The two-electron formalism is shown to provide a useful basis for calculating both non-magnetic and magnetic properties of semiconductors in perturbation theory. As an example of the former, expressions for the electric susceptibility and the dielectric constant were calculated. As an example of the latter, new expressions for the nuclear exchanges and pseudo-dipolar coefficients were calculated. A simple theoretical relationship between the dielectric constant and the exchange coefficient was also found in the limit of no correlation. These expressions were quantitatively evaluated in the limit of no correlation for twenty semiconductors.

Huang, C.↗
NASA NTRSDate not supplied

Morphological evolution and transition at nanoscale in BSTO ceramic materials

Considerable efforts have been devoted for the development of low cost ferroelectric and clean energy storage multifunctional materials. Modification in design and production of a low cost material with well proven process provides pathway for high energy density dielectric energy storage. We studied fluorine doped a commercially well-established material system barium strontium titanate with two different concentrations of dopants and studied the morphological transition and its effect on properties. It was observed that sample with higher concentration transitioned much faster into glassy state, followed by growth of fibers which turned into a self-arranged bird nest type shape. The sample with lower concentration changed slowly into glassy state and only few fibers were farmed. Dielectric was highly dependent on processing methods and shows variation with crystallinity of material, temperature and cooling conditions during processing. In the higher concentration range, we observed nano-scale interface breakdown very similar to that of solid-liquid interface breakdown during crystal growth.

dielectric↗
DOE OSTI2021

Comprehensive anisotropic linear optical properties of the Weyl semimetals TaAs and NbAs

We report that TaAs and NbAs are two of the earliest identified Weyl semimetals that possess many intriguing optical properties, such as chirality-dependent optical excitations and giant second harmonic generation (SHG). Linear and nonlinear optics have been employed as tools to probe the Weyl physics in these crystals. Here, we extend these studies to address two important aspects: determining the complete anisotropic dielectric response and exploring if and how they can reveal essential Weyl physics. We determine the complete anisotropic dielectric functions of TaAs and NbAs by combining spectroscopic ellipsometry and density functional theory (DFT). Parameterized Lorentz oscillators are reported from 1.2 - 6 eV (experiment) and 0 - 6 eV (DFT), and good agreement is shown between them. Both linear and nonlinear optical properties have been previously reported to reveal Weyl physics. We suggest that strong optical resonances from trivial bands are the likely origin of the large optical SHG previously reported at these energies. Furthermore, by comparing the contribution of a small k -space centered around the Weyl cones with the total linear dielectric function, we find that these contributions are highly anisotropic and are < 25% of the total dielectric function below 0.5 eV; abov1 eV, these contributions are negligible. Thus, the study of Weyl physics using optical techniques requires very low energies, and even there, a careful assessment is required in distinguishing the much smaller contributions of the Weyl bands from the dominant contributions of the trivial bands and Drude response to the total dielectric function.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Consideration of temperature-dependent emissivity of selective emitters in thermophotovoltaic systems

Spectral emissivity control is paramount for designing a high-efficiency selective emitter surface required for thermophotovoltaic (TPV) applications. Owing to the temperature dependency of materials optical constants, the spectral properties of a selective emitter surface changes with the emitter temperature. This paper presents the fabrication of a multilayer metal-dielectric ( ${\rm Si}_{3}{\rm N}_{4}/\rm W/Si_{3}{\rm N_{4}}$ ) coated tungsten selective emitter aimed for GaSb-based TPV systems and studies the dependence of its surface spectral emissivity, $\varepsilon (\lambda)$ , upon a temperature ranging from 300 K to 1500 K. Both the simulation and experimental methods were used to characterize $\varepsilon (\lambda)$ as a function of temperature. For wavelengths less than 1.4 µm, $\varepsilon (\lambda)$ was found to have a minimal dependence on temperature. Beyond 1.4 µm, $\varepsilon (\lambda)$ increases with the temperature. At 1.55 µm, the simulation and experimental data estimated a ${\sim}{{4}}\%$ greater emissivity at 1500 K than at room temperature. At 1500 K, the increased $\varepsilon (\lambda)$ at longer wavelengths lowered the spectral conversion efficiency of the selective emitter from 58% to 47%. The output power density, sub-bandgap loss, and TPV conversion efficiency ( ${\eta _{\rm TPV}}$ ) for a GaSb cell illuminated by the selective thermal emitter at 1500 K were estimated. ${\eta _{\rm TPV}}$ drops from 13.7% to 11% due to the increased sub-bandgap emission at 1500 K. Essential approaches for mitigating the sub-bandgap losses to further improve ${\eta _{\rm TPV}}$ are also discussed.

42 ENGINEERING↗
DOE OSTI2025

Thickness-dependent polaron crossover in tellurene

Polarons, quasiparticles from electron-phonon coupling, are crucial for material properties including high-temperature superconductivity and colossal magnetoresistance. However, scarce studies have investigated polaron formation in low-dimensional materials with phonon polarity and electronic structure transitions. In this work, we studied polarons of tellurene, composed of chiral Te chains. The frequency and linewidth of the A 1 phonon, which becomes increasingly polar for thinner tellurene, change abruptly for thickness below 10 nanometers, where field-effect mobility drops rapidly. These phonon and transport signatures, combined with phonon polarity and band structure, suggest a crossover from large polarons in bulk tellurium to small polarons in few-layer tellurene. Effective field theory considering phonon renormalization in the small-polaron regime semiquantitatively reproduces the phonon hardening and broadening effects. This polaron crossover stems from the quasi–one-dimensional nature of tellurene, where modulation of interchain distance reduces dielectric screening and promotes electron-phonon coupling. Our work provides valuable insights into the influence of polarons on phononic, electronic, and structural properties in low-dimensional materials.

42 ENGINEERING↗