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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Orbital-spin locking and its optical signatures in altermagnets

Altermagnets, magnetic materials with zero magnetization and spin-split band structure, have gained tremendous attention recently for their rich physics and potential applications. Here, we report on a microscopic tight-binding model that unveils a unique coupling between orbitals and spins in d-wave altermagnets, which gives rise to momentum-dependent and spin-selective optical absorption. This coupling promotes the controlled optical excitation of up or down spins depending on the polarization direction of linearly polarized light. Such an effect originates from the coupling of orbitals to the sublattice degree of freedom through the crystal field, which is then coupled to spins through the antiferromagnetic interaction. Our crystal field analysis, which is general to any type of altermagnet, helps understand the onset of altermagnetism from a microscopic point of view, and we use our results to propose clear magneto-optical signatures of our predictions. Our findings shine light on the interplay between orbitals and spins in altermagnets, thus paving the way towards novel orbitronic and optospintronic devices.

Vila, Marc↗
DOE OSTI2020

Localized excitons in defective monolayer germanium selenide

Germanium selenide (GeSe) is a van der Waals–bonded layered material with promising optoelectronic properties, which has been experimentally synthesized for two-dimensional (2D) semiconductor applications. In the monolayer, due to reduced dimensionality and, thus, screening environment, perturbations such as the presence of defects have a significant impact on its properties. We apply density functional theory and many-body perturbation theory to understand the electronic and optical properties of GeSe containing a single selenium vacancy in the –2 charge state. We predict that the vacancy results in midgap “trap states” that strongly localize the electron and hole density and lead to sharp, low-energy optical absorption peaks below the predicted pristine optical gap. Analysis of the exciton wave function reveals that the 2D Wannier-Mott exciton of the pristine material monolayer is strongly modified by the presence of the defect. The lowest-energy exciton wave function is highly localized around the defect, with the Bohr radius reduced by a factor of 4 when compared to the pristine material and a dipole moment along the out-of-plane axis due to the defect-induced symmetry breaking. Altogether, these results suggest that the vacancy significantly modifies the excitonic properties of the system, demonstrating the importance of considering defects in the context of material design.

2-dimensional systems↗
NASA NTRS1986

Ellipsometric and optical study of amorphous hydrogenated carbon films

A low-frequency plasma deposition system was used to prepare amorphous hydrogenated carbon (a-C:H) films. The growth energy was varied by changing the power and/or pressure of the plasma. Ellipsometry and optical absorption were used to obtain the optical energy gap, the density of states, and the refractive index. Ion sputtering was used in conjunction with ellipsometry and Auger electron spectroscopy to get absolute sputtering rates. The plasma deposited a-C:H is amorphous with an optical energy gap of approximately 2.0-2.4 eV. These a-C:H films have higher density and/or hardness, higher refractive index, and lower optical energy gaps with increasing energy of the particles in the plasma, while the density of states remains unchanged. These results are in agreement with, and give a fine-tuned positive confirmation to, an existing conjecture on the nature of the a-C:H films (Kaplan et al., 1985).

Alterovitz, S. A.↗
NASA NTRS1992

Photoexcited escape probability, optical gain, and noise in quantum well infrared photodetectors

We present a detailed and thorough study of a wide variety of quantum well infrared photodetectors (QWIPs), which were chosen to have large differences in their optical and transport properties. Both n- and p-doped QWIPs, as well as intersubband transitions based on photoexcitation from bound-to-bound, bound-to-quasi-continuum, and bound-to-continuum quantum well states were investigated. The measurements and theoretical analysis included optical absorption, responsivity, dark current, current noise, optical gain, hot carrier mean free path; net quantum efficiency, quantum well escape probability, quantum well escape time, as well as detectivity. These results allow a better understanding of the optical and transport physics and thus a better optimization of the QWIP performance.

Levine, B. F.↗
DOE OSTI2021

Tunable Infrared Laser Absorption Spectroscopy of Aluminum Monoxide $A^2\Pi_i $–$X^2\Sigma^+$.

We report the details of an infrared, laser absorption diagnostic capable of quantifying aluminum monoxide temperature and column density at 100 kHz repetition rate. This novel technique employs a near infrared MEMS-VCSEL to measure rotationally resolved optical absorption spectra of aluminum monoxide $A^2\Pi_i$ - $X^2\Sigma^+$ from approximately 7400 –7900 cm -1 . Temperatures and column densities are extracted from model regressions to provide temporally resolved thermochemical information on aluminum oxidation reactions. The measurement capability is demonstrated by performing 100 kHz measurement in the plume of an exploding bridgewire with measured temperatures of 3450–3100 K and column densities of 1– 11 x 10 16 cm -2 . To the authors knowledge, this is the first use of the AlO $A^2\Pi_i$ - $X^2\Sigma^+$ transition to characterize aluminum combustion environments. Details regarding signal extraction and calibration of MEMS-VCSEL spectra are also included. Although unsuccessful, efforts to extract kinetic temperature and column density from simultaneously measured, atomic aluminum 2 P 3/2,1/2 - 2 S 1/2 transitions at 7618 cm -1 and 7602 cm -1 are also described.

47 OTHER INSTRUMENTATION↗
NASA NTRS1967

Dipole properties of molecular nitrogen.

Optical absorption, refractivity and electron scattering used to construct model dipole spectrum of molecular nitrogen and calculate dipole properties

MOLECULAR GAS↗
NASA NTRS1965

The problem of atomic hydrogen

Optical absorption and emission measurements of Lyman alpha and Lyman beta radiation of sun scattered in atmosphere of earth for determining distribution of atomic hydrogen in atmosphere

SOLAR RADIATION↗
DOE OSTI2022

Loop Thermosyphon Enhanced Solar Collector

A two-phase loop thermosyphon solar collector was developed to transfer thermal energy efficiently and passively from a concentrated solar collector to a thermal desalination process. The two-phase flow in the loop thermosyphon is driven by a difference in gravitational pressure head between the liquid return line and the two-phase riser located between the evaporator and condenser. A numerical model incorporating mass, energy, and pressure drop balances was developed to predict system performance and use as a design tool. Three iterations of loop thermosyphon solar collectors were designed, fabricated, and tested to validate the numerical analysis and demonstrate system integration. Additionally, a novel solar receiver design was evaluated based on volumetric absorption of the concentrated sunlight by an optically absorptive two-phase working fluid. Life tests were performed to evaluate the working fluid thermal stability and resistance to ultraviolet degradation. A glass receiver tube and associated glass-to-metal junctions were developed. Finally, a full-scale loop thermosyphon was integrated with a parabolic trough solar collector and tested on-sun.

14 SOLAR ENERGY↗
DOE OSTI2020

Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations

We recently proposed Domain Separated Density Functional Theory (DS-DFT), a framework that allows for the combination of different levels of theory for the computation of the electronic structure of molecules. Here, this work discusses the application of DS-DFT to the computation of transition-state energy barriers and optical absorption spectra. We considered several hydrogen abstraction reactions and optical spectra of molecule/metal cluster systems, including the absorption of individual species such as carbon monoxide, methane, and molecular hydrogen to a Li6 cluster. We present and discuss two domain-separated methods: i), the screened-density approximation (SDA), and, ii), linearly weighted exchange (LWE). We find that SDA, which is applied as a hybridization based on atomic domains, could be useful to computing energy barriers, whereas LWE is suited for the analysis of electronic properties such as ground-state gaps, excitation energies, and oscillator strengths.

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

High-Temperature 2D Optical Relaxation Visualizes Enhanced Oxygen Exchange Kinetics at Metal-Mixed Conducting Oxide Interfaces

Solid-state heterointerfaces are of interest for emergent local behavior that is distinct from either bulk parent compound. One technologically relevant example is the case of mixed ionic/electronic conductor (MIEC)–metal interfaces, which play an important role in electrochemistry. Metal–MIEC composite electrodes can demonstrate improved catalytic activity vs single-phase MIECs, improving fuel cell efficiency. Similarly, MIEC surface reaction kinetics are often evaluated using techniques that place metal current collectors in contact with the surface under evaluation, potentially altering the response vs the native surface. Here, techniques enabling direct and local in situ observation of the behavior at and around such heterointerfaces are needed. Here, we develop a spatially resolved optical transmission relaxation (2D-OTR) method providing continuous evaluation of local, high-temperature, controlled atmosphere defect kinetics across a ~1 cm2 sample area simultaneously in a contact-free manner. We apply it to observe the spatial variance of oxygen incorporation and evolution rates at ~525–620 °C, in response to step changes in oxygen partial pressure, on MIEC SrTi 0.65 Fe 0.35 O 3–x films as a function of distance from porous Pt and Au layers. Using this model geometry, we find significant enhancements in kinetics adjacent to the metals that decay over a few millimeter distance. To extract kinetic parameters, we fit the short-term optical data (initial portion of relaxations) with an exponential decay function appropriate for surface-exchange-limited kinetics, yielding apparent surface exchange coefficients (k chem ) with spatial resolution, decreasing with distance from the metal. To understand the kinetic processes governing the complete (long-term) optical relaxations, we performed COMSOL simulations, which demonstrated that a combination of laterally varying k chem and in-plane diffusion controls the observed kinetics over the full time range. Further support for spatially varying kchem comes from demonstrations of changing surface and bulk chemistry vs distance from the metal–MIEC interface, by X-ray photoelectron and optical absorption spectroscopies, respectively. Although microporous Pt and Au are not excellent electrodes in isolation, both metals exert a synergistic effect on the oxygen surface exchange rate in the presence of the mixed conducting film.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electronic structure and optical properties of quantum crystals from first principles calculations in the Born–Oppenheimer approximation

In this work, we develop a formalism to accurately account for the renormalization of the electronic structure due to quantum and thermal nuclear motions within the Born–Oppenheimer approximation. We focus on the fundamental energy gap obtained from electronic addition and removal energies from quantum Monte Carlo calculations in either the canonical or grand-canonical ensembles. The formalism applies as well to effective single electron theories such as those based on density functional theory. We show that the electronic (Bloch) crystal momentum can be restored by marginalizing the total electron–ion wave function with respect to the nuclear equilibrium distribution, and we describe an explicit procedure to establish the band structure of electronic excitations for quantum crystals within the Born–Oppenheimer approximation. Based on the Kubo–Greenwood equation, we discuss the effects of nuclear motion on optical conductivity. Our methodology applies to the low temperature regime where nuclear motion is quantized and, in general, differs from the semi-classical approximation. We apply our method to study the electronic structure of C2/c-24 crystalline hydrogen at 200 K and 250 GPa and discuss the optical absorption profile of hydrogen crystals at 200 K and carbon diamond at 297 K.

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

Optimizing the quality factor of InP nanobeam cavities using atomic layer deposition

Photonic crystal nanobeam cavities are valued for their small mode volume, CMOS compatibility, and high coupling efficiency-crucial features for various low-power photonic applications and quantum information processing. However, despite their potential, nanobeam cavities often suffer from low quality factors due to fabrication imperfections that create surface states and optical absorption. In this work, we demonstrate InP nanobeam cavities with up to 140% higher quality factors by applying a coating of Al 2 O 3 via atomic layer deposition to terminate dangling bonds and reduce surface absorption. Additionally, changing the deposition thickness allows precise tuning of the cavity mode wavelength without compromising the quality factor. This Al 2 O 3 atomic layer deposition approach holds great promise for optimizing nanobeam cavities that are well-suited for integration with a wide range of photonic applications.

42 ENGINEERING↗
DOE OSTI2022

Persistent Room-Temperature Photodarkening in Cu-Doped β - Ga 2 O 3

β–Ga 2 O 3 is an ultrawide band gap semiconductor with emerging applications in power electronics. Here, the introduction of acceptor dopants yields semi-insulating substrates necessary for thin-film devices. In the present work, exposure of Cu-doped β–Ga 2 O 3 to UV light > 4 eV is shown to cause large, persistent photo-induced darkening at room temperature. Electron paramagnetic resonance spectroscopy indicates that light exposure converts Cu 2+ to Cu 3+ , a rare oxidation state that is responsible for the optical absorption. The photodarkening is accompanied by the appearance of O–H vibrational modes in the infrared spectrum. Hybrid function calculations show that Cu acceptors can favorably complex with hydrogen donors incorporated as interstitial (Hi) or substitutional (HO) defects. When Cu Ga –HO complexes absorb light, hydrogen is released, contributing to the observed Cu 3+ species and O–H modes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local Structural Disorder in Metavanadates MV 2 O 6 (M = Zn and Cu) Synthesized by the Deep Eutectic Solvent Route: Photoactive Oxides with Oxygen Vacancies

Metavanadates MV 2 O 6–δ (M = Zn and Cu) are synthesized by using a deep eutectic solvent (DES), a mixture of hydrogen bond donor and acceptor, as a reaction medium. Dissolution of stable binary metal oxides in a DES followed by a heat treatment yields phase-pure vanadates. According to in situ powder X-ray diffraction, ternary phases (α-Zn 2 V 2 O 7 and β-Cu 2–x V 2 O 7 , x ~ 0.27) are intermediates in the reaction pathway taken. Identifying a polymorphic phase transformation temperature for CuV 2 O 6 as well as the narrow temperature range between formation and decomposition for both metavanadates allows for tackling the challenge of the synthesis of these materials. The oxygen vacancy introduced by the DES route is accompanied by the formation of reduced V 4+ and Cu + in the oxide matrix, based on X-ray photoelectron spectroscopy. These oxygen vacancies modify the vibrational modes in the corresponding Raman spectra and are also responsible for broad optical absorptions in the 1.8–1.1 eV range. The optical band gaps of the materials are found at 1.8 eV (CuV 2 O 6 ) and 2.2 eV (ZnV 2 O 6 ), approximately 0.1–0.3 eV below the values reported in the literature. The reduced band gaps and sub-band gap photon absorption are key features of the oxygen-deficient metavanadates. Surface photovoltage spectroscopy reveals that all the synthesized vanadates are n-type materials with electrons as the majority charge carriers, and photoelectrochemical measurements confirm photoanodic currents for methanol oxidation. Furthermore, these results provide insight into the synthesis and structure–property relationship of the metavanadates for their potential use as photoanodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

OH measurement by laser light absorption

Since the first attempt to measure atmospheric hydroxyl radicals by optical absorption in 1975 (Perner et al., 1976) this method has been continuously developed further and its major obstacles and limitations are known today. The laser beam needs to be expanded in order to reduce the beam divergence. At the same time the energy density of the laser beam which produces OH via ozone photolysis is reduced to such an extent that the self-produced OH concentration ranges well below the atmospheric value. Atmospheric absorptions should be observed over a wide spectral range so that not only the OH radicals are properly identified by several rotational lines but their absorption can be corrected for interfering absorptions from other air constituents as SO2, CH2O, CS2, etc., which can be identified in a wide spectral range with more confidence. Air turbulence demands fast spectral scanning or probing on and off the absorption line. Energy requirements should be kept small in field operations. In the experiment frequency doubled dye laser pulses at 308 nm are produced. The picosecond light pulses are expected to show a smooth profile (light intensity against wavelength) which will be broadened to the required spectral width according to the uncertainty principle. The pump laser will be an optoacoustically modulated Nd:YAG laser.

Perner, D.↗