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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Sub-nanograin metal based high efficiency multilayer reflective optics for high energies

The present finding illuminates the physics of the formation of interfaces of metal based hetero-structures near layer continuous limit as an approach to develop high-efficiency W/B 4 C multilayer (ML) optics with ML periodicity varying d = 1.86–1.23 nm at a fixed number of layer pairs N = 400. The microstructure of metal layers is tailored near the onset of grain growth to control the surface density of grains resulting in small average sizes of grains to sub-nanometers. This generates concurrently desirable atomically sharp interfaces, high optical contrast, and desirable stress properties over a large number of periods, which have evidence through the developed ML optics. We demonstrate significantly high reflectivities of ML optics measured in the energy range 10–20 keV, except for d = 1.23 nm due to quasi-continuous layers. The reflectivities at soft gamma-rays are predicted.

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

Lattice distortion inducing exciton splitting and coherent quantum beating in CsPbI 3 perovskite quantum dots

It is well known that shape or crystal anisotropy in nanocrystal quantum dots, which are tiny semiconductor nanoparticles, results in energy splitting of their optically bright excitons (bound electron-hole pairs), which is known as fine structure splitting (FSS). Studying FSS usually requires single or just a few quantum dots because of its sensitivity to nanocrystal size and shape. In this work, by using ensemble-level femtosecond polarized transient absorption, the authors observed clear bright-exciton FSS in solution-processed CsPbI 3 perovskite QDs, which is manifested as exciton quantum beats (periodic oscillations of kinetic traces). Remarkably, the beat frequency of a given sample, as determined by the FSS energy, can be continuously controlled by changing the temperature. The FSS is linked experimentally for the first time to temperature dependent lattice distortion in the orthorhombic crystal structure. Because these orthorhombic-phase nanocrystal quantum dots are bounded by the pseudocubic family of crystal planes, the lattice distortion results in a misalignment between the lattice vectors and the nanocrystal edge directions which breaks the symmetry, leading to previously unrecognized avoided crossing “fine-structure gap” between bright exciton. Furthermore, this fine structure gap is responsible for the ability to observe quantum beats despite the shape inhomogeneity within the measured ensemble. Lattice-distortion dependent FSS in CsPbI 3 QDs has important consequences for their application as a platform for coherence and entanglement control in quantum information science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Phase transition mechanism and bandgap engineering of Sb2S3 at gigapascal pressures

Abstract Earth-abundant antimony trisulfide (Sb 2 S 3 ), or simply antimonite, is a promising material for capturing natural energies like solar power and heat flux. The layered structure, held up by weak van-der Waals forces, induces anisotropic behaviors in carrier transportation and thermal expansion. Here, we used stress as mechanical stimuli to destabilize the layered structure and observed the structural phase transition to a three-dimensional (3D) structure. We combined in situ x-ray diffraction (XRD), Raman spectroscopy, ultraviolet-visible spectroscopy, and first-principles calculations to study the evolution of structure and bandgap width up to 20.1 GPa. The optical band gap energy of Sb 2 S 3 followed a two-step hierarchical sequence at approximately 4 and 11 GPa. We also revealed that the first step of change is mainly caused by the redistribution of band states near the conduction band maximum. The second transition is controlled by an isostructural phase transition, with collapsed layers and the formation of a higher coordinated bulky structure. The band gap reduced from 1.73 eV at ambient to 0.68 eV at 15 GPa, making it a promising thermoelectric material under high pressure.

Cui, Zhongxun (ORCID:0000000275044177)↗
DOE OSTI2025

Mesoporous optically clear heat insulators for sustainable building envelopes

Mesoporous materials exhibit highly controlled nanoscale structures, often templated by liquid crystalline assemblies of surfactants, with emergent and often designable physical properties. However, scaling their fabrication to be suitable for uses like envelopes of buildings is challenging. Here we describe fabrication of flexible square-meter-sized films and multi-centimeter-thick slabs made of three-dimensional spatial graphs of mesopore tubes having all structural features under 50 nanometers. Solution-based kinetic fabrication process templates growing networks of cylindrical surfactant micelles with thin tubes of polysiloxane forming gel networks and, upon replacing surfactants and solvents with air, yields lightweight materials with >99% visible-range optical transparency and ~10 mW K-1m-1 thermal conductivity. Such predesigned metamaterials enable transparent thermal barriers for wall-grade insulated glass units, square-meter window retrofits and unconcentrated solar thermal energy harnessing.

14 SOLAR ENERGY↗
DOE OSTI2020

Acceleration of Crystallization Kinetics in Ge‐Sb‐Te‐Based Phase‐Change Materials by Substitution of Ge by Sn

Abstract Thin films of (Ge 1– x Sn x ) 8 Sb 2 Te 11 are prepared to study the impact of Sn‐substitution on properties relevant for application in phase‐change memory, a next‐generation electronic data storage technology. It is expected that substitution decreases the crystallization temperature, but it is not known how the maximum crystallization rate is affected. Ge 8 Sb 2 Te 11 is chosen from the (GeTe) y (Sb 2 Te 3 ) 1– y system of phase‐change materials as a starting point due to its higher crystallization temperature as compared to the common material Ge 2 Sb 2 Te 5 . In situ X‐ray diffraction at 5 K min −1 heating rate is performed to determine the crystallization temperature and the resulting structure. To measure the maximum crystallization rate, femtosecond optical pulses that heat the material repetitively and monitor the resulting increase of optical reflectance are used. Glasses over the entire composition range are prepared using a melt‐quenching process. While at x = 0, 97, subsequent pulses are required for crystallization, one single pulse is enough to achieve the same effect at x = 0.5. The samples are further characterized by optical ellipsometry and calorimetry. The combined electrical and optical contrast and the ability to cycle between states with single femtosecond pulses renders Ge 4 Sn 4 Sb 2 Te 11 promising for photonics applications.

Zalden, Peter↗
DOE OSTI2022

Topological Materials for Functional Optoelectronic Devices

The recent realization of topology as a mathematical concept in condensed matter systems has shattered Landau's widely accepted classification of phases by spontaneous symmetry breaking as he famously said, “a particular symmetry property exists or does not exist.” Topological materials (TMs) such as topological insulators and topological semimetals, are characterized by properties that depend on the topology of the band structure. Such dependence has drastic implications on the optical, electrical, and thermal properties of the material. Fundamental physics of TMs is currently under active research in condensed matter, materials science, and high energy physics. Here, recent advances in exploiting the unique properties of TMs to realize functional optoelectronic devices are surveyed. Current and future applications that are, or may be, enabled by their unique properties are discussed. Although many theoretical ideas have been proposed over the past decade or so on using TMs in optoelectronic applications, the focus will be on experimentally realized devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spatially Distributed Ramp Reversal Memory in VO 2

Ramp‐reversal memory has recently been discovered in several insulator‐to‐metal transition materials where a non‐volatile resistance change can be set by repeatedly driving the material partway through the transition. This study uses optical microscopy to track the location and internal structure of accumulated memory as a thin film of VO 2 is temperature cycled through multiple training subloops. These measurements reveal that the gain of insulator phase fraction between consecutive subloops occurs primarily through front propagation at the insulator‐metal boundaries. By analyzing transition temperature maps, it is found, surprisingly, that the memory is also stored deep inside both insulating and metallic clusters throughout the entire sample, making the metal‐insulator coexistence landscape more rugged. This non‐volatile memory is reset after heating the sample to higher temperatures, as expected. Diffusion of point defects is proposed to account for the observed memory writing and subsequent erasing over the entire sample surface. By spatially mapping the location and character of non‐volatile memory encoding in VO 2 , this study results enable the targeting of specific local regions in the film where the full insulator‐to‐metal resistivity change can be harnessed in order to maximize the working range of memory elements for conventional and neuromorphic computing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Erratum to: Soft- and reactive landing of ions onto surfaces: concepts and applications

Soft- and reactive landing of mass-selected ions is gaining attention as a promising approach for the precisely-controlled preparation of materials on surfaces that are not amenable to deposition using conventional methods. A broad range of ionization sources and mass filters are available that make ion soft-landing a versatile tool for surface modification using beams of hyperthermal (<100?eV) ions. The ability to select the mass-to-charge ratio of the ion, its kinetic energy and charge state, along with precise control of the size, shape, and position of the ion beam on the deposition target distinguishes ion soft landing from other surface modification techniques. Soft- and reactive landing have been used to prepare interfaces for practical applications as well as precisely-defined model surfaces for fundamental investigations in chemistry, physics, and materials science. For instance, soft- and reactive landing have been applied to study the surface chemistry of ions isolated in the gas-phase, prepare arrays of proteins for high-throughput biological screening, produce novel carbon-based and polymer materials, enrich the secondary structure of peptides and the chirality of organic molecules, immobilize electrochemically-active proteins and organometallics on electrodes, create thin films of complex molecules, and immobilize catalytically active organometallics as well as ligated metal clusters. In addition, soft landing has enabled investigation of the size-dependent behavior of bare metal clusters in the critical subnanometer size regime where chemical and physical properties do not scale predictably with size. The morphology, aggregation, and immobilization of larger bare metal nanoparticles, which are directly relevant to the design of catalysts as well as improved memory and electronic devices, have also been studied using ion soft landing. This review article begins in section 1 with a brief introduction to the existing applications of ion soft- and reactive landing. Section 2 provides an overview of the ionization sources and mass filters that have been used to date for soft landing of mass-selected ions. A discussion of the competing processes that occur during ion deposition as well as the types of ions and surfaces that have been investigated follows in section 3. Section 4 discusses the physical phenomena that occur during and after ion soft landing, including retention and reduction of ionic charge along with factors that impact the efficiency of ion deposition. The influence of soft landing on the secondary structure and biological activity of complex ions is addressed in section 5. Lastly, an overview of the structure and mobility as well as the catalytic, optical, magnetic, and redox properties of bare ionic clusters and nanoparticles deposited onto surfaces is presented in section 6. © 2015 Wiley Periodicals, Inc. Mass Spec Rev 35:439–479, 2016.

Johnson, Grant E.↗
DOE OSTI2021

Kinetics of moisture-induced phase transformation in inorganic halide perovskite

The high-temperature (high-T) phase of cesium lead iodide (CsPbI 3 ) presents great promise for photovoltaic applications; however, exposure to ambient moisture at room temperature transforms it into its less-desirable low-temperature (low-T) phase with a larger band gap. While there have been theoretical predictions on the influence of moisture level on the phase transformation kinetics, the corresponding quantitative experimental evidence has remained limited. Tracking CsPbI 3 phase transformation under controlled relative humidity (RH), we find that rising RH increases the nucleation rate of low-T CsPbI 3 exponentially, but has a weak effect on its growth. The overall transformation is nucleation limited, with higher RH leading to a lower nucleation barrier. Finally, we find that heating between 40°C and 80°C facilitates water desorption and suppresses phase transformation. Our findings elucidate the relationship between moisture and the phase energetics of CsPbI 3 , which can serve as references for thin film applications of CsPbI 3 and future designs of stable photovoltaics systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

PV encapsulant formulations and stress test conditions influence dominant degradation mechanisms

Polyethylene-based poly(ethylene-co-vinyl acetate) (EVA), polyolefin elastomer (POE), and thermoplastic polyolefin (TPO) are common polymer candidates for photovoltaic (PV) module encapsulants. The choice of encapsulant must be carefully considered in novel module designs, such as bifacial glass/glass laminates, to limit performance degradation through loss of optical transmittance, mechanical integrity, and corrosion - as well as potential-induced degradation. Encapsulant quality and resilience against environmental stressors are readily influenced by the additives in the encapsulant formulation. Here, we show that, the changes in optical transmittance after UV aging result from the discoloration caused by interactions between additives, and optical scattering from changes in the polymer crystal structure. We observed competing cross-linking and chain scission mechanisms, with their kinetics influenced by the presence of oxygen and elevated temperatures. Increasing chamber temperatures from 55 °C to 85 °C during the UV stress test amplified encapsulant discoloration and promoted polymer cross-linking, causing severe, irreversible damage that remains to be proven field relevant. Damp heat aging was found to be insufficient to produce significant encapsulant degradation; however, combining stress tests sequentially allowed detection of further degradation beyond the limitations of the damp heat test alone. Appropriate degradation screening methods are necessary to uncover potential encapsulant weaknesses.

14 SOLAR ENERGY↗
DOE OSTI2024

Electrochemistry in the Large Tunnels of Lithium Postspinel Compounds

Lithium spinels (Li MM 'O 4 ) are an important class of mixed-cation materials that have found uses in batteries, catalysis, and optics. Postspinels are a series of related framework structures with the AMM 'O 4 host composition that are formed with larger A -site cations, typically under high pressure. Postspinels have one-dimensional tunnel structures with pores that are larger than those in spinel and triangular in cross-section, but they are relatively unexplored as intercalation electrodes. While lithium postspinels have been previously found to be thermodynamically stable only at high pressures, we have identified a synthetic pathway that produces the lithium-containing materials at ambient pressure using an ion-exchange process from the corresponding sodium postspinels. Here, in this work, we report the synthesis and a survey of the electrochemical properties of 10 new lithium CaFe 2 O 4 -type postspinel compounds where M = Mn 3+ , V 3+ , Cr 3+ , Rh 3+ , Fe 2+ , Mg 2+ , Co 2+ and M ' = Ti 4+ and/or Sn 4+ . Although complete delithiation is not achieved during electrochemical cycling, many of the lithium postspinels have substantial charge storage capacity in Li battery cells owing to the ability of the large framework tunnels to accommodate more than one lithium ion per formula unit. Multiple redox couples are accessed for LiMnSnO 4 , Li 0.96 Mn 0.96 Sn 1.04-x Ti x O 4 , Li 0.96 V 0.96 Ti 1.04 O 4 , Li 0.96 Cr 0.96 Ti 1.04 O 4 , and LiFe 0.5 Ti 1.5 O 4 . Compositions with moderate or poor lithium cyclability are also discussed for comparison. Redox mechanisms and trends are identified by comparing this new redox-active framework to related spinels, ramsdellites, and 'Na 0.44 MnO 2 ' structures, and from density functional theory (DFT) electronic structures. Operando diffraction shows complex structural responses to lithium insertion and extraction in this postspinel framework. A DFT framework was proposed to identify promising lithium postspinel phases that could be accessed metastably under ambient pressure conditions and to assess their stability to lithium insertion and extraction. This work suggests that CaFe 2 O 4 -type hosts are a promising new class of lithium-ion energy storage materials.

25 ENERGY STORAGE↗
DOE OSTI2024

Determining Key Factors for the Open-Loop Control of Molecular Fragmentation Using Shaped Strong Fields

Pulse shaping has long been employed for tailoring femtosecond laser pulses to study and control the fragmentation of polyatomic molecules. In many cases, a physical explanation connecting the properties of the field to the observed control is difficult to ascertain. We utilized 80 bit binary spectral phase functions to parametrize and map the search space, gaining insight into which pulse parameters most impact the ion yield and fragmentation pattern for the relatively large triethylamine [N(C 2 H 5 ) 3 ] molecule. Pulse structures used to control the m/z 86 branching ratio beyond a simple intensity dependence are identified and compared to pump–probe results. All of these findings are explained in terms of control via a dissociative Rydberg state in the neutral molecule. This methodology may be used to discover new control mechanisms and shed light onto which pulse parameters most influence the interaction between strong field lasers and matter.

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

Using resonant energy X-ray diffraction to extract chemical order parameters in ternary semiconductors

II–IV–V 2 materials, ternary analogs to III–V materials, are emerging for their potential applications in devices such as LEDs and solar cells. Controlling cation ordering in II–IV–V 2 materials offers the potential to tune properties at nearly fixed compositions and lattice parameters. While tuning properties at a fixed lattice constant through ordering has the potential to be a powerful tool used in device fabrication, cation ordering also creates challenges with characterization and quantification of ordering. In this work, we investigate two different methods to quantify cation ordering in ZnGeP 2 thin films: a stretching parameter calculated from lattice constants , and an order parameter determined from the cation site occupancies ( S ). We use high resolution X-ray diffraction (HRXRD) to determine and resonant energy X-ray diffraction (REXD) to extract S . REXD is critical to distinguish between elements with similar Z -number ( e.g. Zn and Ge). We found that samples with a corresponding to the ordered chalcopyrite structure had only partially ordered S values. The optical absorption onset for these films occurred at lower energy than expected for fully ordered ZnGeP 2 , indicating that S is a more accurate descriptor of cation order than the stretching parameter. Since disorder is complex and can occur on many length scales, metrics for quantifying disorder should be chosen that most accurately reflect the physical properties of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modulation of recombination zone position for white perovskite/organic emitter hybrid light-emitting devices

We report metal halide perovskites present specific challenges as emitters in large area, surface emission lighting devices. Among these challenges is the vast difference in carrier mobilities between the perovskite and many organic buffer layers typically used in such device fabrication as transport and blocking layers. This can make it difficult to engineer recombination to achieve white emitting devices generally. However, in this work, we introduce unique modulation of excitonic confinement within the perovskite layer of the device stack to control overall placement of the recombination zone. This results in a white light emitter that is bright and highly tunable, providing a path to realize white perovskite related light-emitting devices.

42 ENGINEERING↗
DOE OSTI2025

Tuning magnetism in Ising-type van der Waals magnet FePS 3 by lithium intercalation

Recently, layered transition metal thiophosphate MPX 3 (M = transition metals, X = S or Se) have gained significant attention because of their rich magnetic, optical, and electronic properties. Specifically, the diverse magnetic structures and the robustness of magnetism in the two-dimensional (2D) limit have made them prominent candidates to study 2D magnetism. Numerous efforts such as substitutions and interlayer intercalations have been adopted to tune the magnetic properties of these materials, which has greatly deepened the understanding of the underlying mechanisms that govern the properties. In this work, we focus on modifying the magnetism of Ising-type antiferromagnet FePS 3 using electrochemical lithium intercalation. Furthermore, our work demonstrate the effectiveness of electrochemical intercalation as a controllable tool to modulating magnetism, including tuning magnetic ordering temperature and inducing low temperature spin-glass state, offering an approach for implementing this material into applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Backlighting extended gas halos around luminous red galaxies: Kinematic Sunyaev-Zel’dovich effect from DESI Y1 and ACT data

The gas density profile around galaxies, shaped by feedback and affecting the galaxy lensing signal, is imprinted on the cosmic microwave background (CMB) by the kinematic Sunyaev-Zel’dovich effect (kSZ). We precisely measure this effect (𝑆/𝑁 ≈ 10) via velocity stacking with 825,283 spectroscopically confirmed luminous red galaxies (LRG) from the Dark Energy Spectroscopic Instrument Year 1 (DESI Y1) survey, which overlap with the Atacama Cosmology Telescope (ACT) Data Release 6 temperature maps over ≥ 4,000 deg 2 . We explore the kSZ dependence with various galaxy parameters and find no significant trend with redshift but clear trends with stellar mass and absolute magnitude in 𝑔, 𝑟, and 𝑧 bands. Our analysis suggests that the gas extends beyond the dark matter halo (99.5% confidence level, i.e., probability to exceed (PTE)⁢ = 0.005). We find a tentative preference for hydrodynamical simulation models with stronger feedback that drives gas further out (Illustris 𝑧 = 0.5, PTE⁢ = 0.37) over weaker-feedback cases (IllustrisTNG 𝑧 = 0.8, PTE⁢ = 0.045), though with limited statistical significance. In all cases, a free multiplicative amplitude was fit to the simulated profiles, and further modeling work is required to firm up these conclusions. We find consistency between kSZ profiles around spectroscopic and photometric LRG, with comparable statistical power, thus increasing our confidence in the photometric analysis. Additionally, we present the first kSZ measurement around the DESI Y1 bright galaxy sample (BGS) and the emission-line galaxies (ELG) whose features match qualitative expectations. Finally, we forecast 𝑆/𝑁 ∼ 50 for future stacked kSZ measurements using data from the ACT, the DESI Y3, and the Rubin Observatory. Furthermore, these measurements will serve as an input for galaxy formation models and baryonic uncertainties in galaxy lensing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Many-fermion simulation from the contracted quantum eigensolver without fermionic encoding of the wave function

Quantum computers potentially have an exponential advantage over classical computers for the quantum simulation of many-fermion quantum systems. Nonetheless, fermions are more expensive to simulate than bosons due to the fermionic encoding—a mapping by which the qubits are encoded with fermion statistics. Here we generalize the contracted quantum eigensolver (CQE) to avoid fermionic encoding of the wave function. In contrast to the variational quantum eigensolver, the CQE solves for a many-fermion stationary state by minimizing the contraction (projection) of the Schrödinger equation onto two fermions. We avoid fermionic encoding of the wave function by contracting the Schrödinger equation onto an unencoded pair of particles. Solution of the resulting contracted equation by a series of unencoded two-body exponential transformations generates an unencoded wave function from which the energy and two-fermion reduced density matrix (2-RDM) can be computed. We apply the unencoded and the encoded CQE algorithms to the hydrogen fluoride molecule, the dissociation of oxygen O 2 , and a series of hydrogen chains. Both algorithms show comparable convergence towards the exact ground-state energies and 2-RDMs, but the unencoded algorithm has computational advantages in terms of state preparation and tomography.

74 ATOMIC AND MOLECULAR PHYSICS↗