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Results for “Quantum characterization”

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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Development of a unique laboratory standard indium gallium arsenide detector for the 500 to 1700 micron spectral region, phase 2

In the course of this work, 5 mm diameter InGaAs pin detectors were produced which met or exceeded all of the goals of the program. The best results achieved were: shunt resistance of over 300 K ohms; rise time of less than 300 ns; contact resistance of less than 20 ohms; quantum efficiency of over 50 percent in the 0.5 to 1.7 micron range; and devices were maintained and operated at 125 C without deterioration for over 100 hours. In order to achieve the goals of this program, several major technological advances were realized, among them: successful design, construction and operation of a hydride VPE reactor capable of growing epitaxial layers on 2 inch diameter InP substrates with a capacity of over 8 wafers per day; wafer processing was upgraded to handle 2 inch wafers; a double layer Si3N4/SiO2 antireflection coating which enhances response over the 0.5 to 1.7 micron range was developed; a method for anisotropic, precisely controlled CH4/H2 plasma etching for enhancement of response at short wavelengths was developed; and electronic and optical testing methods were developed to allow full characterization of detectors with size and spectral response characteristics. On the basis of the work and results achieved in this program, it is concluded that large size, high shunt resistance, high quantum efficiency InGaAs pin detectors are not only feasible but also manufacturable on industrial scale. This device spans a significant portion of visible and near infrared spectral range and it will allow a single detector to be used for the 0.5 to 1.7 micron spectral region, rather than the presently used silicon (for 0.5 to 1.1 microns) and germanium (0.8 to 1.7 microns).

Ban, Vladimir S.↗
DOE OSTI2021

Disentangling x-ray dichroism and birefringence via high-purity polarimetry

High-brilliance synchrotron radiation sources have opened new avenues for x-ray polarization analysis that go far beyond conventional polarimetry in the optical domain. With linear x-ray polarizers in a crossed setting, polarization extinction ratios down to 10 -10 can be achieved. This renders the method sensitive to probe the tiniest optical anisotropies that would occur, for example, in strong-field quantum electrodynamics due to vacuum birefringence and dichroism. Here we show that high-purity polarimetry can be employed to reveal electronic anisotropies in condensed matter systems with utmost sensitivity and spectral resolution. Taking CuO and La 2 CuO 4 as benchmark systems, we present a full characterization of the polarization changes across the Cu K-absorption edge and their separation into dichroic and birefringent contributions. At diffraction-limited synchrotron radiation sources and x-ray lasers, where polarization extinction ratios of 10 -12 can be achieved, our method has the potential to assess birefringence and dichroism of the quantum vacuum in extreme electromagnetic fields.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Volatile Products of the Autoxidation of Poly(ethylenimine) in CO 2 Sorbents

Poly(ethyleneimine) (PEI)-based CO 2 sorbents are a promising material class for use in CO 2 capture applications, particularly direct air capture (DAC), due to their high amine content and CO 2 capacities. The sorbent lifetime is a key uncertainty in the deployment of these materials in such applications, as they oxidize under conditions relevant to candidate DAC process cycles. Here, in this study, we utilize thermogravimetric analysis/differential scanning calorimetry/FTIR spectroscopy to characterize the nature, rate, and quantity of volatile species formed from the oxidation of PEI when supported on mesoporous Al 2 O 3 . We show that NH 3 , CO 2 , and H 2 O are primary volatile species formed from PEI oxidation and that their production rate matches the overall oxidation rate as measured via heat flow from a differential scanning calorimeter. We show that the total quantity of NH 3 evolved is consistent with terminal primary amines being cleaved from the polymer chain and that approximately one hydrogen atom per PEI repeat unit reacts to form H 2 O during the reaction. Finally, metadynamics and quantum chemical simulations performed on a simplified system are used to highlight the likely importance of radicals in the elementary reactions that comprise the oxidation reaction set. The findings here represent the first characterization of the volatile products from the oxidation of PEI in CO 2 sorbents and lead to a greater understanding of the mechanisms behind the oxidative degradation of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrically Pumped Epitaxially Regrown GaSb-Based Type-I Quantum-Well Surface-Emitting Lasers with Buried High-Index-Contrast Photonic Crystal Layer

Epitaxially regrown electrically pumped photonic crystal surface-emitting lasers (PCSELs) emitting near 2 and 2.6 μm are designed, fabricated, and characterized. A high-index-contrast photonic crystal layer is incorporated into the GaSb-based laser heterostructure by air-hole-retaining epitaxial regrowth. A square lattice of triangular holes is etched in the top waveguide core layer of the incomplete laser heterostructure. The nanopatterned surface is subsequently cleaned and regrown with AlGaAsSb p-cladding material. Transmission electron microscopy studies demonstrate uniform regrowth over the nanopatterned GaSb surface. The selected regrowth regimes yield a buried 2D array of elongated air-holes. The diode PCSELs based on moderately etched nanopatterns demonstrate band-edge lasing near 2 μm up to room temperatures. The cascade diode PCSELs operate near 2.6 μm with minimum threshold current densities of about 500 A cm -2 achieved at 180 K. The devices generate mW level output in narrow divergence beam emitted from the window in substrate contact. The angle-resolved electroluminescence measurements reveal a four-sub-band band structure with an apparent photonic bandgap corresponding to the buried high-index-contrast square photonic crystal layer. Finally, the PCSELs made of heterostructures supporting two modes in the vertical direction demonstrate two sets of sub-bands showing anti-crossing-like interaction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2007

Quantum Chemical Evaluation of the Astrochemical Significance of Reactions between S Atom and Acetylene or Ethylene

Addition-elimination reactions of S atom in its P-3 ground state with acetylene (C2H2) and ethylene (C2H4) were characterized with both molecular orbital and density functional theory calculations employing correlation consistent basis sets in order to assess the likelihood either reaction might play a general role in astrochemistry or a specific role in the formation of S2 (X (sup 3 SIGMA (sub g) (sup -)) via a mechanism proposed by Saxena and Misra (Mon. Not. R. Astron. Soc. 1995, 272, 89). The acetylene and ethylene reactions proceed through C2H2S ((sup 3)A")) and C2H4S ((sup 3)A")) intermediates, respectively, to yield HCCS ((sup 2)II)) and C2H3S ((sup 2)A')). Substantial barriers were found in the exit channels for every combination of method and basis set considered in this work, which effectively precludes hydrogen elimination pathways for both S + C2H2 and S + C2H4 in the ultracold interstellar medium where only very modest barriers can be surmounted and processes without barriers tend to predominate. However, if one or both intermediates is formed and stabilized efficiently under cometary or dense interstellar cloud conditions, they could serve as temporary reservoirs for S atom and participate in reactions such as S + C2H2S (right arrow) S2 = C2H2 or S + C2H4S (right arrow) S2 + C2H4. For formation and stabilization to be efficient, the reaction must possess a barrier height small enough to be surmountable at low temperatures yet large enough to prevent redissociation to reactants. Barrier heights computed with B3LYP and large basis sets are very low, but more rigorous QCISD(T) and RCCSD(T) results indicate that the barrier heights are closer to 3-4 kcal/mol. The calculations therefore indicate that S + C2H2 or S + C2H4 could contribute to the formation of S2 in comets and may serve as a means to gauge coma temperature. The energetics of the ethylene reaction are more favorable.

Woon, David E.↗
DOE OSTI2025

Resilience–runtime tradeoff relations for quantum algorithms

Abstract A leading approach to algorithm design aims to minimize the number of operations in an algorithm’s compilation. One intuitively expects that reducing the number of operations may decrease the chance of errors. This paradigm is particularly prevalent in quantum computing, where gates are hard to implement and noise rapidly decreases a quantum computer’s potential to outperform classical computers. Here, we find that minimizing the number of operations in a quantum algorithm can be counterproductive, leading to a noise sensitivity that induces errors when running the algorithm in non-ideal conditions. To show this, we develop a framework to characterize the resilience of an algorithm to perturbative noises (including coherent errors, dephasing, and depolarizing noise). Some compilations of an algorithm can be resilient against certain noise sources while being unstable against other noises. We condense these results into a tradeoff relation between an algorithm’s number of operations and its noise resilience. We also show how this framework can be leveraged to identify compilations of an algorithm that are better suited to withstand certain noises.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Optical readout of singlet fission biexcitons in a heteroacene with photoluminescence detected magnetic resonance

Molecular spin systems based on photoexcited triplet pairs formed via singlet fission (SF) are attractive as carriers of quantum information because of their potentially pure and controllable spin polarization, but developing systems that offer optical routes to readout as well as initialization is challenging. Herein, we characterize the electron spin magnetic resonance change in the photoluminescence intensity for a tailored organic molecular crystal while sweeping a microwave drive up to 10 GHz in a broadband loop structure. We observe resonant transitions for both triplet and quintet spin sublevel populations showing their optical sensitivity and revealing the zero-field parameters for each. We map the evolution of these spectra in both microwave frequency and magnetic field, producing a pattern of optically detected magnetic resonance (ODMR) peaks. Fits to these data using a suitable model suggest significant spin polarization in this system with orientation selectivity. Unusual excitation intensity dependence is also observed, which inverts the sign of the ODMR signal for the triplet features, but not for the quintet. These observations demonstrate optical detection of the spin sublevel population dictated by SF and intermolecular geometry, and highlight anisotropic and multi-scale dynamics of triplet pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Site-Specific Structure at Multiple Length Scales in Kagome Quantum Spin Liquid Candidates

Realizing a quantum spin liquid (QSL) ground state in a real material is a leading issue in condensed matter physics research. In this pursuit, it is crucial to fully characterize the structure and influence of defects, as these can significantly affect the fragile QSL physics. In this work, we perform a variety of cutting-edge synchrotron x-ray scattering and spectroscopy techniques, and we advance new methodologies for site-specific diffraction and L-edge Zn absorption spectroscopy. The experimental results along with our first-principles calculations address outstanding questions about the local and long-range structures of the two leading kagome QSL candidates, Zn-substituted barlowite Cu 3 Zn x Cu 1-x (OH) 6 FBr and herbertsmithite Cu 3 Zn(OH) 6 Cl 2 . On all length scales probed, there is no evidence that Zn substitutes onto the kagome layers, thereby preserving the QSL physics of the kagome lattice. Our calculations show that antisite disorder is not energetically favorable and is even less favorable in Zn-barlowite compared to herbertsmithite. Site-specific x-ray diffraction measurements of Zn-barlowite reveal that Cu 2+ and Zn 2+ selectively occupy distinct interlayer sites, in contrast to herbertsmithite. Using the first measured Zn L-edge inelastic x-ray absorption spectra combined with calculations, we discover a systematic correlation between the loss of inversion symmetry from pseudo-octahedral (herbertsmithite) to trigonal prismatic coordination (Zn-barlowite) with the emergence of a new peak. Overall, our measurements suggest that Zn-barlowite has structural advantages over herbertsmithite that make its magnetic properties closer to an ideal QSL candidate: its kagome layers are highly resistant to nonmagnetic defects while the interlayers can accommodate a higher amount of Zn substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Direct growth of crystalline SiGe nanowires on superconducting NbTiN thin films

Novel heterostructures created by coupling one-dimensional semiconductor nanowires with a superconducting thin film show great potential toward next-generation quantum computing. Here, by growing high-crystalline SiGe nanowires on a NbTiN thin film, the resulting heterostructure exhibits Ohmic characteristics as well as a shift of the superconducting transition temperature (T c ). The structure was characterized at atomic resolution showing a sharp SiGe/NbTiN interface without atomic interdiffusion. Lattice spacing, as calculated from large-area x-ray diffraction experiments, suggests a potential preferred d-spacing matching between (200) NbTiN and (110) SiGe grains. The observed out-of-plane compressive strain within the NbTiN films coupled with SiGe nanowires explains the downward shift of the superconductivity behavior. The presented results post scientific insights toward functional heterostructures by coupling multi-dimensional materials, which could enable tunable superconductivity that benefits the quantum science applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Constrained Invasion Percolation Model: Growth via Leath Bursts and the Origin of Seismic b-Value

Here, we analyze a new model for growing networks, the constrained Leath invasion percolation model. Cluster dynamics are characterized by bursts in space and time. The model quantitatively reproduces the observed frequency-magnitude scaling of earthquakes in the limit that the occupation probability approaches the critical bond percolation probability in $\textit{d}$ = 2 . The model may have application to other systems characterized by burst dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Reinterpreting π-stacking

The nature of π–π interactions has long been debated. The term “π-stacking” is considered by some to be a misnomer, in part because overlapping π-electron densities are thought to incur steric repulsion, and the physical origins of the widely-encountered “slip-stacked” motif have variously been attributed to either sterics or electrostatics, in competition with dispersion. Here, we use quantum-mechanical energy decomposition analysis to investigate π–π interactions in supramolecular complexes of polycyclic aromatic hydrocarbons, ranging in size up to realistic models of graphene, and for comparison we perform the same analysis on stacked complexes of polycyclic saturated hydrocarbons, which are cyclohexane-based analogues of graphane. Our results help to explain the short-range structure of liquid hydrocarbons that is inferred from neutron scattering, trends in melting-point data, the interlayer separation of graphene sheets, and finally band gaps and observation of molecular plasmons in graphene nanoribbons. Analysis of intermolecular forces demonstrates that aromatic π–π interactions constitute a unique and fundamentally quantum-mechanical form of non-bonded interaction. Not only do stacked π–π architectures enhance dispersion, but quadrupolar electrostatic interactions that may be repulsive at long range are rendered attractive at the intermolecular distances that characterize π-stacking, as a result of charge penetration effects. The planar geometries of aromatic sp 2 carbon networks lead to attractive interactions that are “served up on a molecular pizza peel”, and adoption of slip-stacked geometries minimizes steric (rather than electrostatic) repulsion. The slip-stacked motif therefore emerges not as a defect induced by electrostatic repulsion but rather as a natural outcome of a conformational landscape that is dominated by van der Waals interactions (dispersion plus Pauli repulsion), and is therefore fundamentally quantum-mechanical in its origins. This reinterpretation of the forces responsible for π-stacking has important implications for the manner in which non-bonded interactions are modeled using classical force fields, and for rationalizing the prevalence of the slip-stacked π–π motif in protein crystal structures.

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

Ion-Depleted Microenvironments During Lithium Deposition Revealed by Operando Freezing Cryogenic Electron Microscopy

Local structures and chemistry at active electrochemical interfaces are critical to determining safety, lifetime, and energy density in lithium metal batteries and other devices, but they are challenging to characterize at the nanoscale. We address this issue by developing operando freezing cryogenic electron microscopy (cryo-EM) to preserve battery interfaces in an active state for subsequent high-resolution characterization. We find that ion-depleted microenvironments form locally in the electrolyte adjacent to the lithium deposition interface in lithium metal batteries and are linked to heterogenous growth morphologies. These depleted environments arise locally even under conditions for which ion depletion is not predicted at steady state; this provides a mechanistic explanation for why dangerous lithium morphologies can still propagate in such systems and lead to thermal runaway. Operando freezing cryo-EM thus provides a method to directly visualize nanoscale heterogeneities that arise locally at electrochemical interfaces and play key roles in device failure.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,E↗
DOE OSTI2024

Equation of State and Thermometry of the 2D SU ( N ) Fermi-Hubbard Model

We characterize the equation of state (EoS) of the SU ( N > 2 ) Fermi-Hubbard Model (FHM) in a two-dimensional single-layer square optical lattice. We probe the density and the site occupation probabilities as functions of interaction strength and temperature for N = 3 , 4, and 6. Our measurements are used as a benchmark for state-of-the-art numerical methods including determinantal quantum Monte Carlo and numerical linked cluster expansion. By probing the density fluctuations, we compare temperatures determined in a model-independent way by fitting measurements to numerically calculated EoS results, making this a particularly interesting new step in the exploration and characterization of the SU ( N ) FHM. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Computational quantum chemistry of metal–organic frameworks

Metal–organic frameworks (MOFs) have premium exceptional properties for a variety of functions, such as gas separation and storage and catalysis. The large variety of possible inorganometallic nodes and organic linkers provide an almost unlimited number of combinations for assembling MOFs, which makes the experimental characterization and examination of all potentially useful combinations practically impossible. Furthermore, experimental studies of MOFs typically fall short in uncovering crucial details regarding their mechanisms of action or the molecular details responsible for their functional properties, such as the nature of adsorbate binding or the structures of transition states. Computational modeling has, therefore, become an efficient and important tool for strategizing the functionalization of MOFs and explicating the mechanisms of their functions. Furthermore, we review the computational methodologies used for computational studies of MOFs, especially Kohn–Sham density functional theory and combined quantum mechanical and molecular mechanical methods for calculating their structural, electronic, and magnetic properties, as well as for understanding the mechanisms of MOFs' applications to magetic devices, thermal conduction, gas adsorption, separation, storage, and sensing, thermal catalysis, photocatalysis, and electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Experimental Evidence of Free Carrier Generation in 2D Hybrid Organic–Inorganic Perovskites

Despite the significant potential of 2D hybrid organic–inorganic perovskites (2DHOIPs) for high-efficiency optoelectronics application-comparable to their 3D counterparts, the fundamental carrier photogeneration remains unclear. In contrast to conventional ultrafast optical property characterization, we use ultrafast photocurrent spectroscopy to investigate the early-time electrical properties of type-I and type-II 2DHOIPs by manipulating the quantum confinement and the dielectric quantum matching effect. We discovered that the high frequency dielectric quantum matching effect plays a major role in 2DHOIPs, demonstrated by their high carrier mobility (µ), near-unity photogeneration quantum yield (Φ), below-room temperature exciton binding energy (E b ), and approaching 3D space factor (DSF). Our work shows that the optoelectronic performances of 2DHOIPs are comparable to their counterparts of 3DHOIPs.

2D perovskite↗
DOE OSTI2021

Nucleon clustering at kinetic freezeout of heavy-ion collisions via path-integral Monte Carlo

Clustering of the four-nucleon system at kinetic freezeout conditions is studied using path-integral Monte Carlo techniques. This method seeks to improve upon previous calculations which relied on approximate semiclassical methods or few-body quantum mechanics. Estimates are given for the decay probabilities of the 4N system into various light nuclei decay channels and the strength of spatial correlations is characterized. Additionally, a simple model is presented to describe the impact of this clustering on nucleon multiplicity distributions. Additionally, the effects of a possible modification of the inter-nucleon interaction due to the close critical line (and hypothetical QCD critical point) on the clustering are also studied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Violation of detailed balance in non-equilibrium magnons observed by inelastic neutron scattering

Traditional inelastic neutron scattering (INS) characterizes excitations—such as phonons and magnons—in condensed matter systems at thermodynamic equilibrium. However, the most intriguing and puzzling many-body effects in open quantum systems often emerge from dissipative dynamics that are inherently out of equilibrium. Here, we use a combination of laser pumping and INS to experimentally observe long-lived nonequilibrium magnons in a two-dimensional (2D) square-lattice Heisenberg antiferromagnet. These nonequilibrium magnons manifest themselves as a violation of detailed balance in the dynamic structure factor and reach steady states under periodic driving, analogous to nonequilibrium steady states in driven dissipative systems. Furthermore, we show that the violation of detailed balance reflects the quantum-mechanical nature of the underlying dynamical system, where out-of-time-ordered correlations of creation and annihilation operators do not satisfy commutation relations. The in operando INS technique developed here provides a new approach to studying nonequilibrium magnons in prototypical 2D quantum magnets and can be extended to other systems, including one-dimensional spin chains and topological many-body spin systems, where nonequilibrium effects are widespread and rich in discovery potential.

Hua, Chengyun [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2024

Multidimensional coherent spectroscopy of light-driven states and their collective modes in multiband superconductors

We present a comprehensive theory of light-controlled multiband superconductivity, and apply it to predict distinctive signatures of light-driven superconducting (SC) states in terahertz multidimensional coherent spectroscopy (THz-MDCS) experiments. We first derive gauge-invariant Maxwell-Bloch equations for multiband BCS superconductors with spatial fluctuations. We consider driving electromagnetic fields determined self-consistently by Maxwell's equations. By calculating the THz-MDCS spectra measured experimentally in the clean SC limit, we identify unique signatures of finite-momentum Cooper-pairing states that live longer than the laser pulse. They are controlled by a pair of THz laser pulses with well-defined relative phase (pulse pair). The pseudospin oscillators that describe the properties of these SC states are parametrically driven by both finite-momentum Cooper pairing and by time oscillations of the order-parameter relative phase. We show that such strong parametric driving leads to drastic changes in the THz-MDCS spectral shape from the predictions of third-order nonlinear susceptibility calculations. These spectral changes strongly depend on the interband-to-intraband interaction ratio and on the collective modes of the light-driven state. For negligible interband interaction, the spectra show a transition with increasing field, from traditional pump-probe, four-wave-mixing, and third-harmonic generation peaks determined by the laser frequency to sidebands determined by the excitations of the driven system. These sidebands emerge from difference-frequency Raman processes in the nonequilibrium SC state. For interband couplings weaker than the intraband pairing, we show that the Leggett phase collective mode leads to harmonic sidebands around the traditional pump-probe peaks. Additional Higgs collective mode peaks result from light-induced inversion-symmetry breaking in a thin-film geometry. For strong interband coupling, we find a transition from a nonequilibrium finite Cooper-pair momentum state characterized by hybrid-Higgs amplitude mode peaks in THz-MDCS spectra to a driven state identified experimentally by the emergence of Floquet-type sidebands at bi-Higgs frequencies. Those dominant bi-Higgs-frequency satellites are manifestations of a new order parameter relative phase collective mode that characterizes the nonequilibrium SC state. The predicted interaction- and field-dependent transitions in the spectral profile allow us to propose THz-MDCS experiments for quantum tomography of light-driven superconductivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗