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DOE OSTI2020

Redox Mechanism in Na-Ion Battery Cathodes Probed by Advanced Soft X-Ray Spectroscopy

A Na-ion battery (NIB) device is a promising solution for mid-/large-scale energy storage, with the advantages of material abundance, low cost, and environmental benignity. To improve the NIB capacity and retainability, extensive efforts have been put into the developments of NIB electrode materials. The redox activities of the transition metal (TM)-based NIB electrodes are critical in defining the capacity and stability. Here, we provide a comprehensive review on recent studies of the redox mechanisms of NIB cathodes through synchrotron-based soft X-ray absorption spectroscopy (sXAS) and mapping of resonant inelastic X-ray scattering (mRIXS). These soft X-ray techniques are direct and effective tools to fingerprint the TM-3d and O-p states with both bulk and surface sensitivities. Particularly, 3d TM L-edge sXAS has been used to quantify the cationic redox contributions to the electrochemical property; however, it suffers from lineshape distortion for the bulk sensitive signals in some scenarios. With the new dimension of information along the emitted photon energy, mRIXS can address the distortion issue of in TM-L sXAS; moreover, it also breaks through the limitation of conventional sXAS on detecting unconventional TM and O states, e.g., Mn(I) in NIB anode and oxidized oxygen in NIB cathodes. The mRIXS fingerprint of the oxidized oxygen state enables the detection of the reversibility of the oxygen redox reaction through the evolution of feature intensity upon electrochemical cycling and thus clarifies various misunderstandings in our conventional wisdom. We conclude that, with mRIXS established as a powerful tool, its potential and power will continue to be explored for characterizing novel chemical states in NIB electrodes.

25 ENERGY STORAGE↗

DOE OSTI2025

Estimating Switchgrass Biomass Yield and Lignocellulose Composition from UAV-Based Indices

Innovative methods for estimating commercial-scale switchgrass yields and feedstock quality are essential to optimize harvest logistics and biorefinery efficiency for sustainable aviation fuel production. This study utilized vegetation indices (VIs) derived from multispectral images to predict biomass yield and lignocellulose concentrations of advanced bioenergy-type switchgrass cultivars (“Liberty” and “Independence”) under two N rates (28 and 56 kg N ha –1 ). Field-scale plots were arranged in a randomized complete block design (RCBD) and replicated three times at Urbana, IL. Multispectral images captured during the 2021–2023 growing seasons were used to extract VIs. The results show that linear and exponential models outperformed partial least square and random forest models, with mid-August imagery providing the best predictions for biomass, cellulose, and hemicellulose. The green normalized difference vegetation index (GNDVI) was the best univariate predictor for biomass yield (R 2 = 0.86), while a multivariate combination of the GNDVI and normalized difference red-edge index (NDRE) enhanced prediction accuracy (R 2 = 0.88). Cellulose was best predicted using the NDRE (R 2 = 0.53), whereas hemicellulose prediction was most effective with a multivariate model combining the GNDVI, NDRE, NDVI, and green ratio vegetation index (GRVI) (R 2 = 0.44). These findings demonstrate the potential of UAV-based VIs for the in-season estimation of biomass yield and cellulose concentration.

09 BIOMASS FUELS↗

DOE OSTI2020

Unraveling Shuttle Effect and Suppression Strategy in Lithium/Sulfur Cells by In Situ/Operando X-ray Absorption Spectroscopic Characterization

The polysulfides shuttle effect represents a great challenge in achieving high capacity and long lifespan of lithium/sulfur (Li/S) cells. A comprehensive understanding of the shuttle-related sulfur speciation and diffusion process is vital for addressing this issue. Herein, we employed in situ/operando X-ray absorption spectroscopy (XAS) to trace the migration of polysulfides across the Li/S cells by precisely monitoring the sulfur chemical speciation at the cathodic electrolyte-separator and electrolyte-anode interfaces, respectively, in a real-time condition. After we adopted a shuttle-suppressing strategy by introducing an electrocatalytic layer of twinborn bismuth sulfide/bismuth oxide nanoclusters in a carbon matrix (BSOC), we found the Li/S cell showed greatly improved sulfur utilization and longer life span. The operando S K-edge XAS results revealed that the BSOC modification was bi-functional: trapping polysulfides and catalyzing conversion of sulfur species simultaneously. We elucidated that the polysulfide trapping-and-catalyzing effect of the BSOC electrocatalytic layer resulted in an effective lithium anode protection. Finally, our results could offer potential stratagem for designing more advanced Li/S cells.

25 ENERGY STORAGE↗

DOE OSTI2021

Orbital Hall effect as an alternative to valley Hall effect in gapped graphene

Gapped graphene has been proposed to be a good platform to observe the valley Hall effect, a transport phenomenon involving the flow of electrons that are characterized by different valley indices. In the present work, we show that this phenomenon is better described as an instance of the orbital Hall effect (OHE), where the ambiguous “valley” indices are replaced by a physical quantity, the orbital magnetic moment, which can be defined uniformly over the entire Brillouin zone. This description removes the arbitrariness in the choice of arbitrary cutoff for the valley-restricted integrals in the valley Hall conductivity, as the conductivity in the OHE is now defined as the Brillouin zone integral of a new quantity, called the orbital Berry curvature. Finally, this reformulation in terms of OHE provides a direct explanation to the accumulated opposite orbital moments at the edges of the sample, observed in previous Kerr rotation measurements.

2-dimensional systems↗

DOE OSTI2024

Advancements in Manufacturing of High-Performance Perovskite Solar Cells and Modules Using Printing Technologies

Perovskite photovoltaic technology carries immense opportunity for the solar industries because of its remarkable efficiency and prospect for cost-effective production. However, the successful deployment of perovskite solar modules (PSMs) in the solar market necessitates tackling stability-based obstacles, scalability, and environmental considerations. This paper unveils a comprehensive examination of the cutting-edge advancements in the manufacturing of perovskite solar cells (PSCs) and modules, with an emphasis on high-speed, large-area printing. The paper underscores the substantial progress achieved in printed PSCs and PSMs, demonstrating promising electrical performance and long-term device durability. This review paper categorizes printing techniques compatible with large-area high-speed manufacturing into three distinct families: blade coating, slot die coating, and screen printing, as these common printing practices offer precise control, scalability, cost-effectiveness, high resolution, and efficient material usage. Additionally, this paper presents an in-depth investigation and comparison of superior PSCs and PSMs fabricated by printing on power conversion efficiency (PCE), stability, and scalability.

14 SOLAR ENERGY↗

DOE OSTI2021

Intrinsically Honeycomb-Patterned Hydrogenated Graphene

Since the advent of graphene ushered the era of 2D materials, many forms of hydrogenated graphene have been reported, exhibiting diverse properties ranging from a tunable bandgap to ferromagnetic ordering. Patterned hydrogenated graphene with micron-scale patterns has been fabricated by lithographic means. We report successful millimeter-scale synthesis of an intrinsically honeycomb-patterned form of hydrogenated graphene on Ru(0001) by epitaxial growth followed by hydrogenation is reported. Combining scanning tunneling microscopy observations with density-functional-theory (DFT) calculations, it is revealed that an atomic-hydrogen layer intercalates between graphene and Ru(0001). The result is a hydrogen honeycomb structure that serves as a template for the final hydrogenation, which converts the graphene into graphane only over the template, yielding honeycomb-patterned hydrogenated graphene (HPHG). In effect, HPHG is a form of patterned graphane. DFT calculations find that the unhydrogenated graphene regions embedded in the patterned graphane exhibit spin-polarized edge states. This type of growth mechanism provides a new pathway for the fabrication of intrinsically patterned graphene-based materials.

2D material↗

DOE OSTI2021

Origin of the background absorption in carbon nanotubes: Phonon-assisted excitonic continuum

Excitonic effects in 1D semiconductors can be qualitatively different from those in higher dimensions. In particular, the Sommerfeld factor, the ratio of the above-band-edge excitonic continuum absorption to free electron-hole pair generation, has been shown to be less than 1 (suppressed) in 1D systems while it is larger than 1 (enhanced) in 2D and 3D systems. Strong continuum suppression indeed exists in semiconducting single-wall carbon nanotubes, a prototypical 1D semiconductor. However, absorption spectra for carbon nanotubes are typically fit with a combination of Lorentzians and a polynomial background baseline with little physical meaning. We performed absorption measurements in aligned single-chirality (6,5) carbon nanotube films. The obtained spectra were fit with our theoretical model obtained by solving the Boltzmann scattering equation involving fifty-nine different types of transitions among three different types of quasiparticles. Specifically, we took into account microscopic interactions between photons, phonons, and excitons, including their dispersions, which unambiguously demonstrated that the background absorption is due to phonon-assisted transitions from the semiconductor vacuum to finite-momentum continuum states of excitons. The excellent agreement we obtained between experiment and theory suggests that our numerical technique can be seamlessly extended to compute strongly out-of-equilibrium many-body dynamics and time-resolved spectra in low-dimensional materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

X-ray absorption spectroscopy insights on the structure anisotropy and charge transfer in Chevrel Phase chalcogenides

Here, the electronic structure and local coordination of binary (Mo 6 T 8 ) and ternary Chevrel Phases (M x Mo 6 T 8 ) are investigated for a range of metal intercalant and chalcogen compositions. We evaluate differences in the Mo L 3 -edge and K-edge X-ray absorption near edge structure across the suite of chalcogenides M x Mo 6 T 8 (M = Cu, Ni, x = 1–2, T = S, Se, Te), quantifying the effect of compositional and structural modification on electronic structure. Furthermore, we highlight the expansion, contraction, and anisotropy of Mo 6 clusters within these Chevrel Phase frameworks through extended X-ray absorption fine structure analysis. Our results show that metal-to-cluster charge transfer upon intercalation is dominated by the chalcogen acceptors, evidenced by significant changes in their respective X-ray absorption spectra in comparison to relatively unaffected Mo cations. These results explain the effects of metal intercalation on the electronic and local structure of Chevrel Phases across various chalcogen compositions, and aid in rationalizing electron distribution within the structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Dark radiation constraints on portal interactions with hidden sectors

Here, we update dark radiation constraints on millicharged particle (MCP) and gauged baryon-number-minus-lepton-number (B-L) extensions of the Standard Model (SM). In these models, a massive SM gauge singlet mediator couples the SM plasma to additional SM-singlet light degrees of freedom. In the early Universe, these new light particles are populated via the interaction of the SM with the MCP, or the new B-L gauge boson, and act as dark radiation. The presence of dark radiation in the early Universe is tightly constrained by current and upcoming cosmic microwave background (CMB) measurements. We update bounds on MCPs from current measurements of N eff and show that future CMB experiments will be able to rule out or discover the extended MCP model invoked to explain the EDGES anomaly. Our analysis of the gauged B-L model goes beyond previous studies by including quantum-statistical and out-of-equilibrium effects. Further, we account for the finite lifetime of the B-L gauge boson, which boosts the subsequent right-handed neutrino energy density. We also develop a number of approximations and techniques for simplifying and solving the relevant Boltzmann equations. We use our approximations to develop a lower bound on the radiation density in a generic hidden sector with a light relic that is insensitive to the details of the hidden sector, provided the mediator interacts more strongly with the hidden sector than with the SM.

cosmological neutrinos↗

DOE OSTI2021

Employing Fracture Statistics to Track Cell Reliability Through Module Fabrication

In this work we demonstrate how fracture statistics may be employed to track cell reliability through module fabrication steps. We were able to detect how cell cutting equipment could reduce cell fracture strain by 25 % as well as increase its variability. A smaller reduction was found to result from the ribbon soldering operation, and all cells measured were weaker when strained in an orientation perpendicular to the gridlines. Cell fracture measurements were found to be consistent with the number of cracked cells experienced in full sized modules exposed to mechanical loading. A structural mechanics model was created to elucidate how the requisite fracture strain is developed in a cell encapsulated within a PV module and demonstrates that this strain decreases more than 50 % from its center to edge when placed within the inner loading span of four-point flexure. The associated implications on the apparent cell strength is examined with an effective volume treatment.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2020

Advancing the Physics of Magnetized Dusty Plasmas (Collaborative Research Final Report)

Dusty (or complex) plasmas are four-component systems consisting of the usual plasma constituents of electrons, ions, and neutral atoms with the addition of a third charged component - nanometer to micrometer sized solid particulates; i.e., "dust". The study of magnetized dusty plasmas is grounded in important questions that are relevant to space, astrophysical, and also technological plasmas and therefore have the potential to make a societal impact. The formation and control of nanometer-sized particles in industrial plasma processes is currently being exploited as a technique to induce the formation of nanocrystals on material surfaces. For example, when combined with magnetron sources, these are important processes that could lead to improved techniques for customizing material synthesis. The interaction between the edge plasma and walls of magnetic confinement fusion devices is a source of particulate material that can be transported throughout the plasma with potentially detrimental effects on plasma performance. Understanding the formation, transport, and destruction of these "dust" particles is of critical importance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

MAPSTER: Automated Geospatial Data Sharing – Version 1.4.0

The US Department of Energy’s (DOE) Oak Ridge National Laboratory (ORNL) developed MAPSTER which is a geospatial data management tool that aggregates, organizes, and shares data from dispersed sources such as unmanned aerial systems (UAS). Built specifically for use in environments where communications may be limited, MAPSTER utilizes two key technologies to effectively manage data in the field and enable easy data sharing with authorized partners: Observer and Checkpoint. Observer is a lightweight software package on an edge device, such as a laptop, that automatically detects newly processed UAS data and sends to a central server called Checkpoint. Checkpoint is a centralized server at ORNL that receives and manages data from all Observer instances. Even in a very low bandwidth environment, Observer can still send information about the UAS data product almost instantly as it generates its own metadata package on the size of KB (kilobytes). MAPSTER is not only for UAS data but for any geospatial data collected at the austere edge and dispersed sources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Förster Resonance Energy Transfer and Enhanced Emission in Cs 4 PbBr 6 Nanocrystals Encapsulated in Silicon Nano-Sheets for Perovskite Light Emitting Diode Applications

Encapsulating Cs 4 PbBr 6 quantum dots in silicon nano-sheets not only stabilizes the halide perovskite, but also takes advantage of the nano-sheet for a compatible integration with the traditional silicon semiconductor. Here, we report the preparation of un-passivated Cs 4 PbBr 6 ellipsoidal nanocrystals and pseudo-spherical quantum dots in silicon nano-sheets and their enhanced photoluminescence (PL). For a sample with low concentrations of quantum dots in silicon nano-sheets, the emission from Cs 4 PbBr 6 pseudo-spherical quantum dots is quenched and is dominated with Pb 2+ ion/silicene emission, which is very stable during the whole measurement period. For a high concentration of Cs 4 PbBr 6 ellipsoidal nanocrystals in silicon nano-sheets, we have observed Förster resonance energy transfer with up to 87% efficiency through the oscillation of two PL peaks when UV excitation switches between on and off, using recorded video and PL lifetime measurements. In an area of a non-uniform sample containing both ellipsoidal nanocrystals and pseudo-spherical quantum dots, where Pb 2+ ion/silicene emissions, broadband emissions from quantum dots, and bandgap edge emissions (515 nm) appear, the 515 nm peak intensity increases five times over 30 min of UV excitation, probably due to a photon recycling effect. This irradiated sample has been stable for one year of ambient storage. Cs 4 PbBr 6 quantum dots encapsulated in silicon nano-sheets can lead to applications of halide perovskite light emitting diodes (PeLEDs) and integration with traditional semiconductor materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The Pulsating Helium-atmosphere White Dwarfs. I. New DBVs from the Sloan Digital Sky Survey

Abstract We present a dedicated search for new pulsating helium-atmosphere (DBV) white dwarfs from the Sloan Digital Sky Survey using the McDonald 2.1 m Otto Struve Telescope. In total we observed 55 DB and DBA white dwarfs with spectroscopic temperatures between 19,000 and 35,000 K. We find 19 new DBVs and place upper limits on variability for the remaining 36 objects. In combination with previously known DBVs, we use these objects to provide an update to the empirical extent of the DB instability strip. With our sample of new DBVs, the red edge is better constrained, as we nearly double the number of DBVs known between 20,000 and 24,000 K. We do not find any new DBVs hotter than PG 0112+104, the current hottest DBV is at T eff ≈ 31,000 K, but do find pulsations in four DBVs with temperatures between 27,000 and 30,000 K, improving empirical constraints on the poorly defined blue edge. We investigate the ensemble pulsation properties of all currently known DBVs, finding that the weighted mean period and total pulsation power exhibit trends with effective temperature that are qualitatively similar to the pulsating hydrogen-atmosphere white dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Employing Fracture Statistics to Track Cell Reliability Through Module Fabrication

14 SOLAR ENERGY↗

DOE OSTI2021

Coupled valence carrier and core-exciton dynamics in WS 2 probed by few-femtosecond extreme ultraviolet transient absorption spectroscopy

Few-femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy, performed with optical 500-1000 nm supercontinuum and broadband XUV pulses (30-50 eV), simultaneously probes dynamics of photoexcited carriers in WS$_{2}$ at the W O$_3$ edge (37-45 eV) and carrier-induced modifications of core-exciton absorption at the W N$_{6,7}$ edge (32-37 eV). Access to continuous core-to-conduction band absorption features and discrete core-exciton transitions in the same XUV spectral region in a semiconductor provides a novel means to investigate the effect of carrier excitation on core-exciton dynamics. The core-level transient absorption spectra, measured with either pulse arriving first to explore both core-level and valence carrier dynamics, reveal that core-exciton transitions are strongly influenced by the photoexcited carriers. A $1.2\pm0.3$ ps hole-phonon relaxation time and a $3.1\pm0.4$ ps carrier recombination time are extracted from the XUV transient absorption spectra from the core-to-conduction band transitions at the W O$_{3}$ edge. Global fitting of the transient absorption signal at the W N$_{6,7}$ edge yields $\sim 10$ fs coherence lifetimes of core-exciton states and reveals that the photoexcited carriers, which alter the electronic screening and band filling, are the dominant contributor to the spectral modifications of core-excitons and direct field-induced changes play a minor role. This work provides a first look at the modulations of core-exciton states by photoexcited carriers and advances our understanding of carrier dynamics in metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

On hybrid scenarios in KSTAR

We report the status of hybrid scenario experiments in Korea Superconducting Tokamak Advanced Research (KSTAR). The hybrid scenario is defined as stationary discharges with ${\beta _{\rm{N}}}$ $ \geqslant $ 2.4 and ${H_{89}}$ $ \geqslant $ 2.0 at ${q_{95}}$ < 6.5 without or with very mild sawtooth activities in KSTAR. It is being developed towards reactor-relevant conditions. High performance of ${\beta _{\rm{N}}} \lesssim 3.0$, ${H_{89}} \lesssim 2.4$ and G-factor ($ \equiv {\beta _{\rm{N}}}{H_{89}}/q_{95}^2$) $ \lesssim 0.4$6 has been achieved and sustained for $ \gtrsim 40{{\tau }_{\text{E}}}$ at ne/nGW ~ 0.7 with heating power of $ \lesssim $5 MW. Some KSTAR hybrid discharges exhibit a unique feature of a slow transition from conventional H-mode to hybrid mode after the third neutral beam injection. The reason for the confinement enhancement is extensively studied in this transition period of a representative discharge exhibiting a common feature of KSTAR hybrid scenarios. 0D performance analysis with magnetohydrodynamic activities, 1D kinetic profile dynamics, power balance analysis, linear gyro-kinetic analysis and edge pedestal stability analysis were conducted. The enhancement is thought to be from both the core and the pedestal. The improvement in the core region of the ion energy channel is observed from the linear gyro-kinetic analysis considering the electromagnetic, the fast ion, the Shafranov shift, ${\it{\omega }_{E \times B}}$, and the magnetic shear effect. The electromagnetic finite $\beta $ stabilisation plays a role in the inner core region at ${\rho _{\rm{tor}}}\sim0.35$ together with the fast ion effect. The alpha stabilisation effect is also found at ${\rho _{\rm{tor}}}\sim0.5$. ${\omega _{E \times B}}$, which could reduce the linear growth of the ion temperature gradient mode in the outer core region at ${\rho _{\rm{tor}}}\sim0.5 - 0.7$ with the highest contribution from the toroidal rotation. Furthermore, regarding the improvement in the pedestal, Shafranov shift broadens the stability boundary of the pedestal in support of the diamagnetic effect. The pedestal height and width could be reproduced by the EPED model, while a realistic current profile is used to calculate the internal inductance for Shafranov shift. Based on these findings, a comprehensive confinement enhancement mechanism has been proposed by considering the core-edge interplay.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Softwarized Federations of Science Instruments with Edge-Continuum Containers

Significant expansion of capabilities of DOE science complex of supercomputers, instruments and networks is expected as powerful experimental facilities, exascale computers and terabit networks are added. Combined with the advances in edge and cloud computing technologies, DOE science users now have the promise of unprecedented execution of complex, continuum workflows, namely, small and latency-sensitive computations at the edge and site, massive computations at remote HPC systems, and everything in between on the cloud. But, bringing this capability to the science user requires overcoming the overwhelming complexity of forming the federations of systems, and efficiently and effectively orchestrating the workflows while ensuring high utilization of the expensive facilities. Current manual configuration of the federated systems simply will not scale, since the coordination across sites may take weeks to months, often leading to under-utilized and hard-to-diagnose compositions. A powerful, composable software stack will be developed to (i) wrap the systems so that federations can be composed fast in software, and (ii) containerize computations to be orchestrated across the edge, site, cloud and HPC resources.

Rao, Nageswara S.↗