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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electrochemical and Optical Spectroscopic Probing of Transition–Sized Au 130 (SR) 50 Nanoclusters

Ultrasmall metal nanoclusters (NCs) exhibit a quantized conduction band, hence, a distinct HOMO-LUMO gap (E g ). Such a quantized electronic structure gives rise to multiple discrete peaks in the optical absorption spectrum of the NCs. As the size grows to 130 gold atoms (Au 130 protected by ligands), electrical charging and optical behaviors seem to show certain metal-like features (hence, transition-sizes). To probe such behaviors, especially the potential ligand effect, we have devised the synthesis of Au 130 NCs protected by phenylethanethiolate and naphthalenethiolate, respectively, with the former having a nonconjugated separation between the aromatic molecular group and the metal core while the latter being in direct bonding. A careful comparison of these two Au 130 nanoclusters with the earlier reported analogues is carried out, including the structurally characterized Au 130 (pMBT) 50 and the aqueous counterpart. While all of these nanoclusters possess the same 80 free electron counts in the core, some notable differences in electrochemical and optical properties are found, which are attributed to the ligand effects. The obtained insights may stimulate further interest in the transition-sized nanoclusters and also promote their applications in optics, energy conversion, and biomedicine.

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

All-Carbon Nanotube Solar Cell Devices Mimic Photosynthesis

We report that both solar cells and photosynthetic systems employ a two-step process of light absorption and energy conversion. In photosynthesis, they are performed by distinct proteins. However, conventional solar cells use the same semiconductor for optical absorption and electron-hole separation, leading to inefficiencies. Here, we show that an all-semiconducting single-walled carbon nanotube (s-SWCNTs) device provides an artificial system that models photosynthesis in a tandem geometry. We use distinct chirality s-SWCNTs to separate the site and direction of light absorption from those of power generation. Using different bandgap s-SWCNTs, we implement an energy funnel in dual-gated p-n diodes. The device captures photons from multiple regions of the solar spectrum and funnels photogenerated excitons to the smallest bandgap s-SWCNT layer, where they become free carriers. We demonstrate an increase in the photoresponse by adding more s-SWCNT layers of different bandgaps without a corresponding deleterious increase in the dark leakage current.

14 SOLAR ENERGY↗
DOE OSTI2023

Threefold reduction of modeled uncertainty in direct radiative effects over biomass burning regions by constraining absorbing aerosols

Absorbing aerosols emitted from biomass burning (BB) greatly affect the radiation balance, cloudiness, and circulation over tropical regions. Assessments of these impacts rely heavily on the modeled aerosol absorption from poorly constrained global models and thus exhibit large uncertainties. By combining the AeroCom model ensemble with satellite and in situ observations, we provide constraints on the aerosol absorption optical depth (AAOD) over the Amazon and Africa. Our approach enables identification of error contributions from emission, lifetime, and MAC (mass absorption coefficient) per model, with MAC and emission dominating the AAOD errors over Amazon and Africa, respectively. In addition to primary emissions, our analysis suggests substantial formation of secondary organic aerosols over the Amazon but not over Africa. Furthermore, we find that differences in direct aerosol radiative effects between models decrease by threefold over the BB source and outflow regions after correcting the identified errors. This highlights the potential to greatly reduce the uncertainty in the most uncertain radiative forcing agent.

09 BIOMASS FUELS↗
NASA NTRS1986

A model for the kinetics of a solar-pumped long path laser experiment

A kinetic model for a solar-simulator pumped iodine laser system is developed and compared to an experiment in which the solar simulator output is dispersed over a large active volume (150 cu cm) with low simulator light intensity (approx. 200 solar constants). A trace foreign gas which quenches the upper level is introduced into the model. Furthermore, a constant representing optical absorption of the stimulated emission is introduced, in addition to a constant representing the scattering at each of the mirrors, via the optical cavity time constant. The non-uniform heating of the gas is treated as well as the pressure change as a function of time within the cavity. With these new phenomena introduced into the kinetic model, a best reasonable fit to the experimental data is found by adjusting the reaction rate coefficients within the range of known uncertainty by numerical methods giving a new bound within this range of uncertainty. The experimental parameters modeled are the lasing time, laser pulse energy, and time to laser threshold.

Stock, L. V.↗
DOE OSTI2023

Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS 2 ) nanoribbons: Density functional vs. many body theory

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons exhibit interesting properties due to reduced dimensionality, quantum confinement, and edge states, which make them suitable for various electronic and optoelectronic applications. In a previous work conducted by our group, we demonstrated that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. Here, in this following work, we investigate the interaction between the edge and the defect states in tungsten disulfide (WS 2 ) nanoribbons with lines of W- or S-atom vacancies defects under different bending conditions, using density functional theory (DFT). To gain understanding about the limits of density functional approximations, we compare results on band gaps and energies of defect states with quasiparticle GW. We reveal interesting semiconductor-metal phase transitions, suggesting potential applications in nanoelectronics or molecular electronics. We also calculate the optical absorption of the bent and defective nanoribbons with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defective WS 2 nanoribbons.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Long-Range Exciton Diffusion in Two-Dimensional Assemblies of Cesium Lead Bromide Perovskite Nanocrystals

Förster resonant energy transfer (FRET)-mediated exciton diffusion through artificial nanoscale building block assemblies could be used as an optoelectronic design element to transport energy. However, so far, nanocrystal (NC) systems supported only diffusion lengths of 30 nm, which are too small to be useful in devices. In this work, we demonstrate a FRET-mediated exciton diffusion length of 200 nm with 0.5 cm 2 /s diffusivity through an ordered, two-dimensional assembly of cesium lead bromide perovskite nanocrystals (CsPbBr 3 PNCs). Exciton diffusion was directly measured via steady-state and time-resolved photoluminescence (PL) microscopy, with physical modeling providing deeper insight into the transport process. This exceptionally efficient exciton transport is facilitated by PNCs' high PL quantum yield, large absorption cross section, and high polarizability, together with minimal energetic and geometric disorder of the assembly. This FRET-mediated exciton diffusion length matches perovskites' optical absorption depth, thus enabling the design of device architectures with improved performances and providing insight into the high conversion efficiencies of PNC-based optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Enhanced magnetic and optical properties of Y 3 Fe 5 O 12 (YIG) films with Au nanoinclusions

Y 3 Fe 5 O 12 (YIG) thin films are well known for their ferrimagnetic insulating property and low Gilbert damping coefficient (α), allowing them to be used for various spintronic applications and as magneto-optical isolators for photonic devices. Instead of doping, incorporation of plasmonic metals as nanoinclusions could be a promising route for improved magneto-optical coupling properties. In this work, YIG–Au nanocomposites have been deposited with ferrimagnetic insulating YIG as the matrix and Au nanoinclusions which introduce plasmonic absorption, optical anisotropy, and hyperbolic properties. Films with varying Au nanoinclusion densities have been processed and annealed to compare with the as-deposited ones. The films that had low Au nanoinclusion density and were annealed presented a lower magnetic damping coefficient of 2.84 × 10 −4 than the pure YIG film (9.66 × 10 −4 ). The as-deposited film with the highest Au density shows the strongest hyperbolic properties among all samples. These results demonstrate that both magnetic damping and optical properties can be tuned through deposition conditions in YIG–Au nanocomposite thin films, allowing for a balance of both properties. This YIG–Au nanocomposite system presents promising potential in next-generation opto-spintronic devices.

Quigley, Lizabeth [Purdue Univ., West Lafayette, I↗
NASA NTRS2001

Partial Pressures of Te2 and Thermodynamic Properties of Ga-Te System

The partial pressures of Te2 in equilibrium with Ga(1-x)Te(x) samples were measured by optical absorption technique from 450 to 1100 C for compositions, x, between 0.333 and 0.612. To establish the relationship between the partial pressure of Te, and the measured optical absorbance, the calibration runs of a pure Te sample were also conducted to determine the Beer's Law constants. The partial pressures of Te2 in equilibrium with the GaTe(s) and Ga2Te3(s)compounds, or the so-called three-phase curves, were established. These partial pressure data imply the existence of the Ga3Te4(s) compound. From the partial pressures of Te2 over the Ga-Te melts, partial molar enthalpy and entropy of mixing for Te were derived and they agree reasonable well with the published data. The activities of Te in the Ga-Te melts were also derived from the measured partial pressures of Te2. These data agree well with most of the previous results. The possible reason for the high activity of Te measured for x less than 0.60 is discussed.

Su, Ching-Hua↗
NASA NTRS2014

Aerosol Remote Sensing from OMI Observations: An Overview

The unique advantage of OMI observations for the characterization of aerosol properties is the availability of radiance measurement at near UV wavelengths. In spite of its coarse spatial resolution, OMI's near UV observations make possible the characterization of aerosol absorption properties. This capability is unavailable in any of the currently operational high spatial resolution aerosol sensors. A unique decadal record of aerosol absorption optical depth and single scattering albedo from near UV observations has been produced from OMI observations. In this presentation we will review the evolution of OMI's aerosol retrieval capability over the past ten years including retrieval algorithm improvements, assessment of retrieved products, and development of new retrieval capabilities to infer the optical depth of aerosol layers located above clouds.

Aerosols↗
DOE OSTI2021

Tunable structural, morphological and optical properties of undoped, Mn, Ni and Ag-doped CuInS 2 thin films prepared by AACVD

The preparation of high-quality copper indium sulphide, CuInS 2 photo-absorber material with tunable properties for efficient, low-cost, thin film solar cells using scalable methods remains a challenge. In order to address this, high quality off-stoichiometric undoped and Mn, Ni and Ag-doped CuInS 2 (CIS) thin films have been deposited onto glass substrates by aerosol-assisted chemical vapour deposition (AACVD) using metal diethyldithiocarbamate precursors at temperatures of 350, 400 and 450 °C. Data from powder X-ray diffraction (p-XRD), Raman spectroscopy and scanning electron microscopy-energy dispersive X-ray spectroscopy (SEM-EDS) suggest a correlation of morphology and composition of tetragonal phase (chalcopyrite and copper-gold-type) sulphur-deficient microcrystalline CIS thin films. For undoped thin films, near-infrared optical absorption and emission with tunable band gap between 1.32 and 1.42 eV are likely associated with donor-acceptor pairs involving deep or shallow electronic states such as sulphur vacancies (V S •• ), indium-copper anti-sites (In Cu •• ) and indium interstitials (In i ••• ) as donors and copper vacancies (V Cu ') as acceptors. Whilst Mn-doped thin films exhibit minimal tunable properties, Ni and Ag-doped films exhibit tunable morphology, composition and near-infrared absorption for small dopant content. Here, though further studies are required to explore the defect chemistry, these results show the utility of AACVD in tuning structural, morphological and optical properties of undoped, Mn, Ni and Ag-doped CIS thin films.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Digital Architecture for a Trace Gas Sensor Platform

A digital architecture has been implemented for a trace gas sensor platform, as a companion to standard analog control electronics, which accommodates optical absorption whose fractional absorbance equivalent would result in excess error if assumed to be linear. In cases where the absorption (1-transmission) is not equivalent to the fractional absorbance within a few percent error, it is necessary to accommodate the actual measured absorption while reporting the measured concentration of a target analyte with reasonable accuracy. This requires incorporation of programmable intelligence into the sensor platform so that flexible interpretation of the acquired data may be accomplished. Several different digital component architectures were tested and implemented. Commercial off-the-shelf digital electronics including data acquisition cards (DAQs), complex programmable logic devices (CPLDs), field-programmable gate arrays (FPGAs), and microcontrollers have been used to achieve the desired outcome. The most completely integrated architecture achieved during the project used the CPLD along with a microcontroller. The CPLD provides the initial digital demodulation of the raw sensor signal, and then communicates over a parallel communications interface with a microcontroller. The microcontroller analyzes the digital signal from the CPLD, and applies a non-linear correction obtained through extensive data analysis at the various relevant EVA operating pressures. The microcontroller then presents the quantitatively accurate carbon dioxide partial pressure regardless of optical density. This technique could extend the linear dynamic range of typical absorption spectrometers, particularly those whose low end noise equivalent absorbance is below one-part-in-100,000. In the EVA application, it allows introduction of a path-length-enhancing architecture whose optical interference effects are well understood and quantified without sacrificing the dynamic range that allows quantitative detection at the higher carbon dioxide partial pressures. The digital components are compact and allow reasonably complete integration with separately developed analog control electronics without sacrificing size, mass, or power draw.

Gonzales, Paula↗
NASA NTRS1993

Effect of disorder on the optical properties of short period superlattices

The optical properties of disordered short period superlattices are studied using a one-dimensional tight-binding model. A difference vector and disorder structure factor are proposed to characterize the disordered superlattice. The density of states, participation number, and optical absorption coefficients for both ordered and disordered superlattices are calculated as a function of energy. The results show that introduction of disorder into an indirect band gap material enhances the optical transition near the indirect band edge.

Strozier, J. A.↗
NASA NTRS1995

The polarization and ultraviolet spectrum of Markarian 231

Ultraviolet spectropolarimetry acquired with the Hubble Space Telescope (HST) of the peculiar Seyfert galaxy Mrk 231 is combined with new high-quality ground-based measurements to provide the first, nearly complete, record of its linear polarization from 1575 to 7900 A. The accompanying ultraviolet spectrum portrays the heavily extinguished emission-line spectrum of the active nucleus plus the emergence of a blue continuum shortward of approximately 2400 A. In addition, absorption features due to He I lambda 3188, Mg I lambda 2853, Mg II lambda 2798, and especially several resonance multiplets of Fe II are identified with a well-known optical absorption system blueshifted approximately 4600 km/s with respect to emission lines. The continuum is attributed to approximately 10(exp 5) hot, young stars surrounding the nucleus. This component dilutes the polarized nuclear light, implying that the intrinsic polarization of the active galactic nucleus (AGN) spectrum approaches 20% at 2800 A. The rapid decline in degree of polarization toward longer wavelengths is best explained by the strongly frequency-dependent scattering cross section of dust grains coupled with modest starlight dilution. Peculiar S-shaped inflections in both the degree and position angle of polarization through H alpha and other major emission lines are interpreted as effects of scattering from two regions offset in velocity by several hundred km/s. A third source of (weakly) polarized flux is required to explain a nearly 40 deg rotation in position angle between 3200 and 1800 A. The displaced absorption features, polarimetry, and optical/infrared properties of Mrk 231 all point to its classification as a low-ionization, or Mg II broad absorption line quasar, in which most, if not all, lines of sight to the active nucleus are heavily obscured by dust and low-ionization gas clouds.

Smith, Paul S.↗
NASA NTRS2017

Simulating PACE Global Ocean Radiances

The NASA PACE mission is a hyper-spectral radiometer planned for launch in the next decade. It is intended to provide new information on ocean biogeochemical constituents by parsing the details of high resolution spectral absorption and scattering. It is the first of its kind for global applications and as such, poses challenges for design and operation. To support pre-launch mission development and assess on-orbit capabilities, the NASA Global Modeling and Assimilation Office has developed a dynamic simulation of global water-leaving radiances, using an ocean model containing multiple ocean phytoplankton groups, particulate detritus, particulate inorganic carbon (PIC), and chromophoric dissolved organic carbon (CDOC) along with optical absorption and scattering processes at 1 nm spectral resolution. The purpose here is to assess the skill of the dynamic model and derived global radiances. Global bias, uncertainty, and correlation are derived using available modern satellite radiances at moderate spectral resolution. Total chlorophyll, PIC, and the absorption coefficient of CDOC (aCDOC), are simultaneously assimilated to improve the fidelity of the optical constituent fields. A 5-year simulation showed statistically significant (P < 0.05) comparisons of chlorophyll (r = 0.869), PIC (r = 0.868), and a CDOC (r =0.890) with satellite data. Additionally, diatoms (r = 0.890), cyanobacteria (r = 0.732), and coccolithophores (r = 0.716) were significantly correlated with in situ data. Global assimilated distributions of optical constituents were coupled with a radiative transfer model (Ocean-Atmosphere Spectral Irradiance Model, OASIM) to estimate normalized water-leaving radiances at 1 nm for the spectral range 250-800 nm. These unassimilated radiances were within 0.074 mW/sq cm/micron/sr of MODIS-Aqua radiances at 412, 443, 488, 531, 547, and 667 nm. This difference represented a bias of 10.4% (model low). A mean correlation of 0.706 (P < 0.05) was found with global distributions of MODIS radiances. These results suggest skill in the global assimilated model and resulting radiances. The reported error characterization suggests that the global dynamical simulation can support some aspects of mission design and analysis. For example, the high spectral resolution of the simulation supports investigations of band selection. The global nature of the radiance representations supports investigations of satellite observing scenarios. Global radiances at bands not available in current and past missions support investigations of mission capability. PACE, ocean color, water-leaving radiances, biogeochemical model, radiative transfer model

PIC↗
DOE OSTI2022

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Cr is not an acceptor in 𝛽⁢−G⁢a 2 ⁢O 3

The intensity of red C⁢r 3+ photoluminescence (PL) in monoclinic gallium oxide (𝛽⁢−G⁢a 2 ⁢O 3 ) is suppressed by 𝑛-type conductivity, an effect that has been attributed to a Cr deep acceptor level in the bandgap. In 𝑛-type material, such an acceptor level would be occupied, resulting in the C⁢r 2+ oxidation state and the absence of C⁢r 3+ PL. To test this model, 𝑛-type 𝛽⁢−G⁢a 2 ⁢O 3 crystals co-doped with Cr and Zr (a donor) were grown from the melt. The samples show C⁢r 3+ optical absorption bands and a high free-electron concentration of 4 × 10 18 c⁢m −3 . If Cr were an acceptor, then it would be fully compensated and therefore would not exhibit the C⁢r 3+ optical signature. Hybrid functional calculations indicate that Cr occupies the substitutional octahedral Ga(II) site and that the C⁢r 2+ state is energetically unfavorable, i.e., Cr is not an acceptor. Weak C⁢r 3+ PL was observed in the Cr/Zr co-doped samples. In conclusion, the quenching of PL may be caused by a transfer of energy to free electrons, a nonradiative process that would reduce the emission intensity.

carrier generation & recombination↗
DOE OSTI2022

Transparent conducting oxides: from all-dielectric plasmonics to a new paradigm in integrated photonics

During the past few years, the optics and photonics communities have renewed their attention toward transparent conducting oxides (TCOs), which for over two decades have been broadly employed for the fabrication of transparent electrodes in photovoltaic and communication technologies. This reinvigorated research curiosity is twofold: on the one hand, TCOs, with their metal-like properties, low optical absorption, and fabrication flexibility, represent an appealing alternative to noble metals for designing ultra-compact plasmonic devices. On the other hand, this class of hybrid compounds has been proved to possess exceptionally high optical nonlinearities when operating on a frequency window centered around their crossover point, the wavelength point at which the real part of the dielectric permittivity switches sign. Because TCOs are wide-bandgap materials with the Fermi level located in the conduction band, they are hybrid in nature, thus presenting both interband and intraband nonlinearities. This is the cause of a very rich nonlinear physics that is yet to be fully understood and explored. In addition to this, TCOs are epsilon-near-zero (ENZ) materials within a broad near-infrared spectral range, including the entire telecom bandwidth. In this operational window a myriad of novel electromagnetic phenomena have been demonstrated experimentally such as supercoupling, wavefront freezing, and photon doping. Furthermore, TCOs stand out among all other ENZ systems due to one fundamental characteristic, which is hardly attainable even by using structured materials. In fact, around their ENZ wavelength and for a quite generous operational range, these materials can be engineered to have an extremely small real index. This peculiarity leads to a slow-light effect that is ultimately responsible for a significant enhancement of the material nonlinear properties and is the cornerstone of the emerging field of near-zero-index photonics. In this regard, the recent history of nonlinear optics in conductive oxides is growing extremely fast due to a great number of experiments reporting unprecedentedly remarkable effects, including unitary index change, bandwidth-large frequency shift, efficient ultra-low-power frequency conversion, and many others. This review is meant to guide the reader through the exciting journey of TCOs, starting as an industrial material for transparent electrodes, then becoming a new alternative for low-loss plasmonics, and recently opening up new frontiers in integrated nonlinear optics. The present review is mainly focused on experimental observations.

42 ENGINEERING↗