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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Information content of and the ability to reconstruct dichroic X-ray tomography and laminography

Dichroic tomography is a 3D imaging technique in which the polarization of the incident beam is used to induce contrast due to the magnetization or orientation of a sample. The aim is to reconstruct not only the optical density but the dichroism of the sample. The theory of dichroic tomographic and laminographic imaging in the parallel-beam case is discussed as well as the problem of reconstruction of the sample’s optical properties. The set of projections resulting from a single tomographic/laminographic measurement is not sufficient to reconstruct the magnetic moment for magnetic circular dichroism unless additional constraints are applied or data are taken at two or more tilt angles. For linear dichroism, three polarizations at a common tilt angle are insufficient for unconstrained reconstruction. However, if one of the measurements is done at a different tilt angle than the other, or the measurements are done at a common polarization but at three distinct tilt angles, then there is enough information to reconstruct without constraints. Possible means of applying constraints are discussed. Furthermore, it is shown that for linear dichroism, the basic assumption that the absorption through a ray path is the integral of the absorption coefficient, defined on the volume of the sample, along the ray path, is not correct when dichroism or birefringence is strong. This assumption is fundamental to tomographic methods. An iterative algorithm for reconstruction of linear dichroism is demonstrated on simulated data.

Marcus, Matthew A. (ORCID:0000000325277586)↗
DOE OSTI2022

Post maximum light and late time optical imaging polarimetry of type I superluminous supernova 2020znr

ABSTRACT Optical imaging polarimetry was conducted on the hydrogen poor superluminous supernova 2020znr during three phases after maximum light (≈ +34 d, +288 d, and +289 d). After instrumental and interstellar polarization correction, all measurements are consistent with null-polarization detection. Modelling the light curve with a magnetar spin-down model shows that SN2020znr has similar magnetar and ejecta parameters to other SLSNe. A comparison of the best-fitting values discussed in the literature on SN 2017egm and SN 2015bn, two hydrogen poor SLSNe showing an increase of polarization after maximum light, suggests that SN 2020znr has higher mass ejecta that may prevent access to the geometry of the inner ejecta with optical polarimetry. The combined information provided by spectroscopy and light-curve analysis of type I SLSNe may be an interesting avenue to categorize the polarization properties of this class of transients. This approach would require to expand the sample of SLSNe polarimetry data currently available with early and late time epochs new measurements.

2015bn↗
DOE OSTI2022

Mid-Infrared Nonlinear Frequency Conversion Using Monolithic Barium Titanate on Silicon-on-Insulator

In this work, efficient nonlinear frequency conversion in the mid-infrared (mid-IR) region was demonstrated by a barium titanate (BTO) on a silicon-on-insulator (SOI) substrate. The BTO thin film was epitaxially grown by pulsed-laser deposition (PLD). The tensorial second order optical nonlinearity and the ferroelectric domain property of the BTO were characterized by the polarimetric mid-IR second harmonic generation (SHG) measurements. Azimuthal-dependent polarized SHG was modeled at different combinations of the nonlinear coefficient $d_{ij}$ and the domain fraction factor $ΔD^Y/ΔD^X$. Strong SHG intensity was experimentally observed over a broad spectrum at λ = 3.1 μm - 3.7 μm. A characteristic linear dependence between the SHG signal and the square of the pumping laser intensity was observed. The monolithic integration between the epitaxial BTO and the Si provides a compact platform for efficient on-chip light generation and quantum photonic technologies.

25 ENERGY STORAGE↗
DOE OSTI2022

Spectral and polarization based imaging in deep-ultraviolet excited photoelectron microscopy

Using photoelectron emission microscopy, nanoscale spectral imaging of atomically thin MoS2 buried between Al2O3 and SiO2 is achieved by monitoring the wavelength and polarization dependence of the photoelectron signal excited by deep-ultraviolet light. Although photons induce the photoemission, images can exhibit resolutions below the photon wavelength as electrons sense the response. To validate this concept, the dependence of photoemission yield on the wavelength and polarization of the exciting light was first measured and then compared to simulations of the optical response quantified with classical optical theory. A close correlation between experiment and theory indicates that photoemission probes the optical interaction of UV-light with the material stack directly. The utility of this probe is then demonstrated when both the spectral and polarization dependence of photoemission observe spatial variation consistent with grains and defects in buried MoS2. Taken together, these new modalities of photoelectron microscopy allow mapping of optical property variation at length scales unobtainable with conventional light-based microscopy.

Beechem, Thomas E. (ORCID:0000000275360719)↗
DOE OSTI2023

Generalized analytical and numerical modeling of optical second harmonic generation in anisotropic crystals and complex heterostructures using #SHAARP package

Optical second harmonic generation (SHG) is a nonlinear optical effect widely used for nonlinear optical microscopy and laser frequency conversion. The closed-form analytical solution of the nonlinear optical responses is essential for evaluating the optical responses of new materials whose optical properties are unknown a priori. Many approximations have therefore been employed in the existing analytical approaches, such as slowly varying approximation, weak reflection of the nonlinear polarization, transparent medium, high crystallographic symmetry, Kleinman symmetry, easy crystal orientation along a high-symmetry direction, phase matching conditions and negligible interference among nonlinear waves, which may lead to large errors in the reported material properties. To avoid these approximations, here we have developed an open-source package named Second Harmonic Analysis of Anisotropic Rotational Polarimetry (#SHAARP) for single interface (si) and in multilayers (ml) for homogeneous crystals. The reliability and accuracy are established by experimentally benchmarking with both the SHG polarimetry and Maker fringes predicted from the package using standard materials. SHAARP.si and SHAARP.ml are available through GitHub https://github.com/Rui-Zu/SHAARP and https://github.com/bzw133/SHAARP.ml, respectively.

complex systems↗
DOE OSTI2022

Dual-Color Optical Recording of Bioelectric Potentials by Polymer Electrochromism

Optical recording based on voltage-sensitive fluorescent reporters allows for spatial flexibility of measuring from desired cells, but photobleaching and phototoxicity of the fluorescent labels often limit their sensitivity and recording duration. Voltage-dependent optical absorption, rather than fluorescence, of electrochromic materials, would overcome these limitations to achieve long-term optical recording of bioelectrical signals. Electrochromic materials such as PEDOT:PSS possess the property that an applied voltage can either increase or decrease the light absorption depending on the wavelength. In this work, we harness this anticorrelated light absorption at two different wavelengths to significantly improve the signal detection. With dual-color detection, electrical activity from cells produces signals of opposite polarity, while artifacts, mechanical motions, and technical noises are uncorrelated or positively correlated. Using this technique, we are able to optically record cardiac action potentials with a high signal-to-noise ratio, 10 kHz sampling rate, >15 min recording duration, and no time-dependent degradation of the signal. Furthermore, we can reliably perform multiple recording sessions from the same culture for over 25 days.

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

Large exchange-driven intrinsic circular dichroism of a chiral 2D hybrid perovskite

Abstract In two-dimensional chiral metal-halide perovskites, chiral organic spacers endow structural and optical chirality to the metal-halide sublattice, enabling exquisite control of light, charge, and electron spin. The chiroptical properties of metal-halide perovskites have been measured by transmissive circular dichroism spectroscopy, which necessitates thin-film samples. Here, by developing a reflection-based approach, we characterize the intrinsic, circular polarization-dependent complex refractive index for a prototypical two-dimensional chiral lead-bromide perovskite and report large circular dichroism for single crystals. Comparison with ab initio theory reveals the large circular dichroism arises from the inorganic sublattice rather than the chiral ligand and is an excitonic phenomenon driven by electron-hole exchange interactions, which breaks the degeneracy of transitions between Rashba-Dresselhaus-split bands, resulting in a Cotton effect. Our study suggests that previous data for spin-coated films largely underestimate the optical chirality and provides quantitative insights into the intrinsic optical properties of chiral perovskites for chiroptical and spintronic applications.

25 ENERGY STORAGE↗
DOE OSTI2026

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1-x-yScxGdyN Heterostructural Alloys

Ternary nitride alloys based on wurtzite AlN are a promising platform to realize functional materials, particularly ferroelectrics and optical emitters, that can smoothly integrate with conventional microelectronics. Here, a strategic design is presented to enable multifunctional materials by substituting multiple elements into AlN to create quaternary nitride alloys. By combining computational predictions and combinatorial thin film synthesis, the phase diagram of these quaternary Al-Sc-Gd-N alloys (or pseudo-ternary heterostructural AlN-ScN-GdN alloys) is successfully predicted as a function of effective temperature, and we experimentally grow Al1-x-xScxGdyN thin films for the first time. It is revealed that Al1-x-xScxGdyN crystallizes in a wurtzite-derived structure for X + y <~ 0.35, consistent with the calculated phase diagram. The computational investigation explores whether co-substitution induces cooperative effects on these alloys' piezoelectric and ferroelectric properties, finding that it is beneficial for reducing the polarization switching barrier. We calculate that Al1-x-xScxGdyN thin films should display ferroelectric switching. This is supported by our experimental measurements of a high optical bandgap, enhanced piezoelectric coefficient, and a change in the calculated polarization switching mechanism, and we achieve preliminary ferroelectric switching that experimentally realizes the prediction. Overall, our work sets the foundation toward quaternary wurtzite-nitride-based multifunctional materials, including piezoelectrics, ferroelectrics, and possibly even multiferroics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multiresolution Quantum Chemistry: Nonlinear Response Properties at the Basis Set Limit

We benchmark the accuracy of Dunning correlation-consistent Gaussian basis sets for computing frequencydependent second-order hyperpolarizabilities relevant to second-harmonic generation (SHG), using multiresolution analysis (MRA) as a reference. Basis set errors are analyzed using a unit-sphere representation of the effective hyperpolarizability vector, enabling direct assessment of directional error structure. We introduce a relative RMS total error metric that integrates directional deviations over the unit sphere and complement it with signed projection errors that distinguish over- and underestimation. Unsupervised clustering based on these signed directional metrics reveals four distinct convergence behaviors across a set of 68 molecules. Unitsphere visualizations of representative systems show that basis set errors are often highly anisotropic and localized along specific bond directions, even when global error measures appear small. Doubly augmented basis sets consistently outperform singly augmented ones, and core-polarization functions are required for uniform convergence in second-row systems. Overall, this work demonstrates that directional analysis combined with clustering provides a robust framework for understanding basis set convergence in nonlinear optical response properties.

Basis sets↗
DOE OSTI2022

Tunable magneto-optical properties in MoS 2 via defect-induced exciton transitions

The presence of chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs) leads to excitons with mixed localized-delocalized character and to reduced valley selectivity. Recent experimental advances in defect design in TMDs allow for a close examination of such mixed exciton states as a function of their degree of circular polarization under external magnetic fields, revealing strongly varying defect-induced magnetic properties. A theoretical understanding of these observations and their physical origins demands a predictive, structure-sensitive theory. In this work, we study the effect of chalcogen vacancies on the exciton magnetic properties in monolayer MoS 2 . Using many-body perturbation theory, we show how the complex excitonic picture associated with the presence of defects—with reduced valley and spin selectivity due to hybridized electron-hole transitions—leads to a structurally controllable exciton magnetic response. We find a variety of $\textit{g}$-factors with changing magnitudes and sign depending on the exciton energy and character. Further, our findings suggest a pathway to tune the nature of the excitons—and by that their magneto-optical properties—through defect architecture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Mie-Resonant Three-Dimensional Metacrystals

Optical metamaterials, engineered to exhibit electromagnetic properties not found in natural materials, may enable new light-based applications including cloaking and optical computing. While there have been significant advances in the fabrication of two-dimensional metasurfaces, planar structures create nontrivial angular and polarization sensitivities, making omnidirectional operation impossible. Although three-dimensional (3D) metamaterials have been proposed, their fabrication remains challenging. In this work, we use colloidal crystal engineering with DNA to prepare isotropic 3D metacrystals from Au nanocubes. We show that such structures can exhibit refractive indices as large as ~8 in the mid-infrared, far greater than that of common high-index dielectrics. Additionally, we report the first observation of multipolar Mie resonances in metacrystals with well-formed habits, occurring in the mid-infrared for sub-micron metacrystals, which we measured using synchrotron infrared microspectroscopy. Finally, we predict that arrays of metacrystals could exhibit negative refraction. The results present a promising platform for engineering devices with unnatural optical properties.

3D metamaterials↗
DOE OSTI2023

Bending effects and optical properties of WSe 2 nanoribbons of topological phase

A WSe 2 monolayer of 1T' phase is a large band gap quantum spin Hall insulator, supporting dissipationless charge and spin transports through the topologically protected edge states. Here, in this work, we explore the nanoribbon forms of 1T' phase WSe 2 by first-principles density functional calculations and the many-body perturbation GW and Bethe-Salpeter equation method. We found that the 1T' WSe 2 nanoribbon can show topological edge states with a ribbon width of ~4-6 nm. Those edge bands show crossing through the Fermi level an odd number of times, with one kind of spin-polarization connecting the valence band continuum and conduction band continuum. The topological features of the edge bands hold even under small and medium bending in the nanoribbon, while large bending induces large band splitting, resulting in a topological switch-off in the edge bands. The semiconducting 1T' WSe2 nanoribbon shows a large tunability with bending in optical absorption spectra and exciton states. The lowest-energy exciton is changed from optically dark in the flat nanoribbon to bright in the bent nanoribbons. These properties in the 1T' WSe 2 nanoribbons suggest potential applications in controllable quantum electronics and exciton-based quantum information processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Infrared Optical Anisotropy in Quasi‐1D Hexagonal Chalcogenide BaTiSe 3

Polarimetric infrared (IR) detection bolsters IR thermography by leveraging the polarization of light. Optical anisotropy, i.e., birefringence and dichroism, can be leveraged to achieve polarimetric detection. Recently, giant optical anisotropy is discovered in quasi-1D narrow-bandgap hexagonal perovskite sulfides, A 1+x TiS 3 , specifically BaTiS 3 and Sr 9/8 TiS 3 . In these materials, the critical role of atomic-scale structure modulations in the unconventional electrical, optical, and thermal properties raises the broader question of the nature of other materials that belong to this family. To address this issue, for the first time, high-quality single crystals of a largely unexplored member of the A 1+x TiX 3 (X = S, Se) family, BaTiSe 3 are synthesized. Single-crystal X-ray diffraction determined the room-temperature structure with the P31c space group, which is a superstructure of the earlier reported P6 3 /mmc structure. The crystal structure of BaTiSe 3 features antiparallel c-axis displacements similar to but of lower symmetry than BaTiS 3 , verified by the polarization dependent Raman spectroscopy. Fourier transform infrared (FTIR) spectroscopy is used to characterize the optical anisotropy of BaTiSe 3 , whose refractive index along the ordinary (E ⊥ c) and extraordinary (E ‖ c) optical axes is quantitatively determined by combining ellipsometry studies with FTIR. With a giant birefringence Δn ∼ 0.9, BaTiSe 3 emerges as a new candidate for miniaturized birefringent optics for mid-wave infrared to long-wave infrared imaging.

optical anisotropy↗
DOE OSTI2020

Unprecedented lattice volume expansion on doping stereochemically active Pb 2+ into uniaxially strained structure of CaBa 1- x Pb x Zn 2 Ga 2 O 7

Lone pair cations like Pb 2+ are extensively utilized to modify and tune physical properties, such as nonlinear optical property and ferroelectricity, of some specific structures owing to their preference to adopt a local distorted coordination environment. Here we report that the incorporation of Pb 2+ into the polar “114”-type structure of CaBaZn 2 Ga 2 O 7 leads to an unexpected cell volume expansion of CaBa 1- x Pb x Zn 2 Ga 2 O 7 (0 ≤ x ≤ 1), which is a unique structural phenomenon in solid state chemistry. Structure refinements against neutron diffraction and total scattering data and theoretical calculations demonstrate that the unusual evolution of the unit cell for CaBa 1- x Pb x Zn 2 Ga 2 O 7 is due to the combination of the high stereochemical activity of Pb 2+ with the extremely strained [Zn 2 Ga 2 O 7 ] 4- framework along the c -axis. The unprecedented cell volume expansion of the CaBa 1- x Pb x Zn 2 Ga 2 O 7 solid solution in fact is a macroscopic performance of the release of uniaxial strain along c -axis when Ba 2+ is replaced with smaller Pb 2+ .

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

Ultrafast valley polarization of graphene nanorings

Here, we study theoretically electron dynamics of a graphene nanoring placed in the field of an ultrashort optical pulse. We describe the graphene nanoring within an effective model with infinite mass boundary conditions. For an optical pulse with a duration of just a few femtoseconds, the electron dynamics is coherent and is described by a time-dependent Schrödinger equation. If the optical pulse is circularly polarized, then two valleys of graphene are populated differently, resulting in a finite valley polarization of the system after the pulse. Such a valley polarization is a unique property of graphene nanoscale systems, while for a graphene monolayer, a circularly polarized pulse does not produce any valley polarization. The valley polarization of the graphene nanoring depends on parameters of the system, such as inner and outer radii. With the system's size increasing, the valley polarization monotonically decreases, converging to its zero value for the infinite graphene monolayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Optical Linear Polarization toward the Open Star Cluster Casado Alessi 1

We present B-, V-, R-, and I-band linear polarimetric observations of 73 stars in the direction of open star cluster Casado Alessi 1 (hereafter Alessi 1). We aim to use polarimetry as a tool to investigate the properties and distribution of dust grains toward the direction of the cluster. The polarimetric observations were carried out using the ARIES IMaging POLarimeter mounted at the 104 cm telescope of ARIES, Nainital (India). Using the Gaia photometric data the age and distance of the cluster are estimated to be 0.8 ± 0.1 Gyr and 673 ± 98 pc, respectively. A total of 66 stars with a 26′ radius from the cluster are identified as members of the cluster using the astrometric approach. Out of these 66 members, 15 stars were observed polarimetrically and found to have the same value of polarization. The majority of the stars in the region follow the general law of polarization for the interstellar medium, indicating that polarization toward the cluster Alessi 1 is dominated by foreground dust grains. The average values of the maximum polarization (P {sub max}) and the wavelength corresponding to the maximum polarization (λ {sub max}) toward the cluster are found to be 0.83 ± 0.03% and 0.59 ± 0.04 μm, respectively. Also, dust grains toward the cluster appear to be aligned, possibly due to the galactic magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗
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↗
DOE OSTI2024

Poly(cyclosilane) Postpolymerization Hydrosilylation

Postpolymerization functionalization is a key strategy in the diversification of polymeric materials for the conferral of tailored properties. Poly(cyclosilane)s are structurally complex polymers with an all-silicon backbone, featuring a periodic array of hydrido (Si–H) side chains that are potentially suitable for postpolymerization functionalization via hydrosilylation. At the same time, classical methods for hydrosilylation employing Pt- or Pd-based catalysts can result in Si–Si bond scission. In this work, we demonstrate borane-catalyzed hydrosilylation reactions between α-olefins and small molecules or three distinct poly(cyclosilane) architectures. We investigate chemoselectivity for end group versus internal Si–H groups and find that 29 Si cross-polarization magic angle spinning can provide insight on site-selectivity in the functionalization of a complex poly(cyclosilane). Furthermore, we show that postpolymerization hydrosilylation, converting oxidatively sensitive Si–H groups to Si–alkyl chains, modulates solubility and physical characteristics, optical properties, pyrolytic reactivity, and air sensitivity.

36 MATERIALS SCIENCE↗