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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The DSA Toolkit Shines Light Into Dark and Stormy Archives

Web archive collections are created with a particular purpose in mind. A curator selects seeds, or original resources, which are then captured by an archiving system and stored as archived web pages, or mementos. The systems that build web archive collections are often configured to revisit the same original resource multiple times. This is incredibly useful for understanding an unfolding news story or the evolution of an organization. Unfortunately, over time, some of these original resources can go off-topic and no longer suit the purpose for which the collection was originally created. They can go off-topic due to web site redesigns, changes in domain ownership, financial issues, hacking, technical problems, or because their content has moved on from the original topic. Even though they are off-topic, the archiving system will still capture them, thus it becomes imperative to anyone performing research on these collections to identify these off-topic mementos. Hence, we present the Off-Topic Memento Toolkit, which allows users to detect off-topic mementos within web archive collections. The mementos identified by this toolkit can then be separately removed from a collection or merely excluded from downstream analysis. The following similarity measures are available: byte count, word count, cosine similarity, Jaccard distance, Sørensen-Dice distance, Simhash using raw text content, Simhash using term frequency, and Latent Semantic Indexing via the gensim library. We document the implementation of each of these similarity measures. We possess a gold standard dataset generated by manual analysis, which contains both off-topic and on-topic mementos. Using this gold standard dataset, we establish a default threshold corresponding to the best F1 score for each measure. We also provide an overview of potential future directions that the toolkit may take.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

How Does Home Energy Score Affect Home Value and Mortgage Performance?

Energy-efficient homes save their occupants money through lower energy bills. These savings might be capitalized into higher home sale prices. They also improve the household’s net cash flow, which might make households better able to pay mortgage debt. The U.S. Department of Energy (DOE)’s Home Energy Score (HES) assigns a 1-10 score to homes and estimates annual energy bills based on modeled energy consumption. In this paper we investigated the relationship between HES metrics and two housing market outcomes: home sale price and mortgage performance. We found that the relationship was only statistically significant in places with a mandatory HES assessment at the time of sale. Using a sample of 26,291 home sales that occurred after HES assessments, we found that a one-point increase in HES in these locations was associated with a 0.5% increase in sale price, and an increase in $100 of estimated annual energy bills was associated with a 0.4% decrease. This magnitude of effect is consistent with estimated magnitudes of home sale premiums for other green or energy-efficient home certifications in the literature. We also found that a one-point increase in HES was associated with a 5.5% reduction in the odds of a loan going 30 days delinquent if the loan originated after the assessment occurred. Similarly, we found that a $100 decrease in estimated annual energy bills was associated with a 2.3% decrease in the odds of a loan going delinquent if it originated after the assessment occurred. Our results suggest that HES provides a valuable signal for housing market transactions in specific situations.

Pigman, Margaret↗
DOE OSTI2022

Towards a neutron multiplicity measurement with the Accelerator Neutrino Neutron Interaction Experiment

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) is a 26 ton Gadolinium (Gd)-loaded water Cherenkov detector located on the Booster Neutrino Beam line at Fermilab. Its main goals are the measurement of the neutron multiplicity in neutrino-nucleus interactions as well as the cross-section of Charged Current Quasi-Elastic (CCQE) neutrino interactions on water. Besides the physics goals, the experiment also aims to be a testbed for new technologies such as Large Area Picosecond Photodetectors (LAPPDs) and Water-based Liquid Scintillators (WbLS). This thesis presents a preliminary measurement of the neutron multiplicity with {ANNIE}, using an analysis conducted on a fraction of the 2021 beam year. As preparatory measures, the efficiency of ANNIE's Front Muon Veto (FMV) was determined to be {$\bar{\varepsilon}_{\mathrm{FMV}} = (95.6 \pm 1.6)\%$} while the average efficiency for active scintillator paddles in the Muon Range Detector (MRD) was found to be {$\bar{\varepsilon}_ {\mathrm{MRD}} = (92.1 \pm 7.9)\%$}. Furthermore, the simulation framework used for ANNIE was validated and adapted to reproduce the experimental data by comparing the detector response for samples of Michel electrons, Americium Beryllium neutrons, and through-going muons. The analysis finds average neutron yields of {$\bar{n}_{\mathrm{data}} (\mathrm{beam}) = (0.272 \pm 0.010_{\mathrm{stat}})$} for an inclusive set of all identified muon neutrino candidates and {$\bar{n}_{\mathrm{data}} (\mathrm{beam,FV}) = (0.287 \pm 0.044_{\mathrm{stat}})$ for interactions which happened inside of the Fiducial Volume of ANNIE, which was optimized to increase the neutron detection acceptance. The presented neutron multiplicity values represent the number of detected neutrons after all event selection cuts and are not yet corrected for the neutron detection efficiency. An equivalent analysis on a simulated beam sample predicts neutron yields of $\bar{n}_{\mathrm{MC}}(\mathrm{beam}) = (0.515 \pm 0.0 07_{\mathrm{stat}})$ and $\bar{n}_{\mathrm{MC}}(\mathrm{beam,FV}) = (0.627 \pm 0.031_{\mathrm{stat}})$, indicating that the models tend to overpredict the number of neutrons produced in such interactions. Systematic errors have been briefly considered to contribute {$\sigma_{\mathrm{sys,FMV}} \sim 0.01\,$neutrons/$\nu$-interaction} due to the slight FMV inefficiency and {$\sigma_{\mathrm{sys,n}} \sim 0.05\,$neutrons/$\nu$-interaction} due to the neutron detection efficiency. Simulation studies further highlighted the importance of neutron detection in Diffuse Supernova Background (DSNB) searches. A combination of neutron tagging and Convolutional Neural Networks was found to reduce the most relevant Neutral Current Quasi-Elastic (NCQE) interaction background below the signal level, achieving a Signal-to-Background ratio of 4:1. In a further study, we investigated the positive impact of a deployment of a WbLS target on the energy reconstruction in ANNIE. WbLS provides a scintillation signal from hadronic recoils in addition to the charged lepton that can be included in neutrino energy reconstruction. It was found that a deployed WbLS volume in ANNIE improves the neutrino energy reconstruction from 14\% to 12\%, with the potential of going beyond this if more sophisticated reconstruction algorithms are developed in the future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Overview/Recap of the 2020 Accelerated Irradiation of Reactor Structural Materials Workshop

The workshop provided a snapshot look at current international, in-reactor testing and irradiation capabilities. Gaps were identified where possible, and discussions focused on potential mitigation strategies and recommended paths forward. As new material innovations are being developed for in-reactor applications for reactor life extension long-term operation, and advanced reactor technologies, there is an increased need for materials qualification and assessment programs. In-reactor testing capabilities are vital to the on-going success of these DOE-NE programs and initiatives. In recent years, multiple international research reactors have been placed in a permanent shut-down state and have begun full decommissioning. These activities have created new risks in the delivery of on-going and/or expected research programs. Beyond performing simple irradiations in test reactors, few facilities exist internationally which can perform instrumented, in-situ irradiations on structural materials, and with the recent shut down of facilities hosted at Halden and NRU (example: instrumented fatigue loop, and in-situ creep), there are further gaps in the industry left un-filled. A new focus is being placed on the use of accelerator- based technologies to fill in some of these gaps, but these must be viewed as supplemental, and not surrogates to in-reactor capabilities

36 - MATERIALS SCIENCE↗
DOE OSTI2026

A Graphical User Interface for the Deep Underground Neutrino Experiment Robotic Test Stand

In preparation for DUNE, Fermilab along with six other institutions are testing cold electronics for quality control before components placed in the far detector. We test them by using a robotic arm that places these chips into sockets on a computer board that will test their functionality. Up until now, the chips have been tested using a command line script that drives a state machine to conduct tests step-by-step. In order to lower the skill barrier to conduct tests and to speed up the quality control process, I was tasked to create a graphical user interface that would allow users to use buttons, text boxes, and drop-down menus to input information and tell the testing state machine how to operate. I had to learn about the Python package Tkinter to start the process of widget placement. I further developed a pause feature unused in the previous command line script that would allow the user to shut down testing gracefully, bring the robotic arm to go back to ground state, and go forward or backward a step in the testing process. After completing the basic functionality of the GUI, I started testing production chips with the GUI to debug. Some issues were found, which required me to further develop parts of the inherited state machine code. The code for the GUI has now been pushed into the copy the DUNE/FD_CE git repository and will soon be merged with the official DUNE/FD_CE repository so that the other institutions testing DUNE cold electronics can use and expand upon it.

Gutierrez Villanueva, Jaziel [Fermilab]↗
DOE OSTI2026

Heavy Duty Hydrogen: Reference Station, Fueling Performance Test Device Concepts, and Station Capacity Model (CRADA Final Report)

This project will provide valuable information on (1) reference station design, (2) exploration of design concepts for a fueling performance test device, and (3) modeling of station capacity. The work applies to heavy-duty (HD) hydrogen fueling stations with large dispensing capacity and high flowrates servicing HD hydrogen trucks such as class 8 trucks in long haul applications. Additionally, a 4th area will provide near-real-time verification of fuel quality with on-site hydrogen contaminant detectors (HCDs) for use at both light-duty (LD) and HD stations. The work leverages national lab capabilities including staff and equipment at SNL, NLR, and ANL with collaboration and funding cost share from California agencies (CEC, SCAQMD, and GO-Biz). This project will provide tools and information that lead to more efficient design, acceptance, and commissioning of these larger capacity, higher flowrate stations serving HD applications. The HCD work will benefit both LD and HD stations. Note: The 4th area (HCD) mentioned above continued outside of this CRADA and will not be included in this report. There are no tasks included in this CRADA for HCD and the summary text for it should have been removed prior to this CRADA contract execution but remained in error and is included here for completeness.

08 HYDROGEN↗
DOE OSTI2023

Scalable aqueous-phase fabrication of reduced graphene oxide nanofiltration membranes by an integrated roll-to-roll (R2R) process

Economic fractionation of multicomponent biomass-derived streams is a key challenge in biobased fuels and chemicals production. Kraft black liquor (BL) is generated at ~1 billion tons/yr globally from biomass pulping and contains ~15wt% total solids including lignin, hemicellulose fragments, and inorganics. Membrane-based BL concentration is attractive but challenged by low solute rejections and poor stability in BL, which combines alkaline pH (~13), high dissolved solids content (15+ wt%) and high temperature (70–85°C). Here we discuss the scaled fabrication and characterization of reduced graphene oxide (rGO) nanofiltration membranes by slot die coating on a roll-to-roll (R2R) with integrated vacuum filtration. Here, we obtain high-quality 90×30 cm rGO membranes (referred to as “R2R-rGO membranes” in this work) with ~100 nm average thickness supported on porous poly(ethersulfone) (PES) sheets, and an effective area of 2700cm 2 . We present characterizations of their microstructure and uniformity as mapped over large areas by scanning electron microscopy (SEM), ellipsometry, adhesion test and X-ray photoelectron spectroscopy (XPS). The constructed ellipsometry model for the rGO membrane/PES substrate composite was successfully applied to 48 different locations of the R2R-rGO membranes. The R2R-rGO membranes showed >98% lignin rejection with a steady state flux of ~12 LMH at 50bar in a 15.7wt% total solids (TS) kraft BL stream at 72°C and 2–3 gal/min crossflow rates. Slot die coating on a R2R platform with integrated vacuum filtration can enable rapid fabrication of high-quality GO membranes at scale without organic solvents or volatile organic compounds.

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

Activating Opportunity Zones for Rapid Solar+Storage Deployment in Low Income Communities (Final Report)

Millions of Texans choose their own power provider, giving them the option to have low-cost and even renewable energy delivered through their retail electric plan. However, Texans with less disposable income often pay more for electricity and have limited access to green energy and emergency backup power even though the costs of solar and wind power are at record lows and continue to decline. The Powered for Good initiative aimed to help deliver clean, affordable, 100% renewable electricity to low-income households in Texas’s Competitive Retail Areas, where households can choose their electricity provider. Objectives: The primary goal of this project was to develop and validate one or more affordable solar+storage products (i.e., priced less than of $0.14/kWh) that Retail Electricity Providers (REP) can offer to LI households. The team achieved three objectives: 1. Investigate how to best reduce electricity costs and increase availability of emergency power for LI customers; 2. Build momentum for, and facilitate an approach to, a Texas-based pilot deployment of such solar+storage products, with a goal of greatly expanding this approach to a large segment of the LI population in Texas; 3. Provide the structural framework, finance model, and roadmap to potentially increase investment of solar+storage projects in LI communities across U.S. states when modified to meet their state-specific laws and regulations. The team evaluated the market of viable solutions for low-income Texans through interviews and focus groups with professionals and residents with lived experience. The team then piloted a low-cost retail electric product. Following the pilot, the team developed educational materials, including fact sheets, a Go Green Save Green interactive guide, and an Electricity Bill Analysis Tool. The team is now working to increase power resilience and reduce energy insecurity with micro solar and storage in partnership with local entities in the Harris County area. Key Findings: Informed by Powered for Good research, including the experiences on Texas residents and electricity system experts, the Powered for Good team developed a pilot that was implemented by Energy Well Texas, a new company formed in late 2020. The pilot featured a combination of a 100% clean residential energy offering delivered through the electrical grid plus a selection of batteries, lights and a solar panel that provided participants with varying levels of backup power. For the 8 customers who submitted previous bills, the Energy Well Texas pilot reduced energy bills by about 30%. In Houston, residents earning less than 30% of Area median Income (AMI) spend an average 13% of their income on energy or about $1,555 per year. Repeating the pilot results for these residents could yield $466 in savings per customer or about 4% of their income. While this will not end energy poverty, it is a big step toward that goal. The Powered for Good and Energy Well Texas teams are currently planning their post-pilot phase of service offerings.

14 SOLAR ENERGY↗
DOE OSTI2021

Manipulating Surface Termination of Perovskite Manganate for Oxygen Activation

For ABO 3 perovskite oxides, one of the key issues limiting their utilization in heterogeneous catalysis is the dominant presence of catalytically inactive A-site cations at the surface. The engineering of B-site terminated perovskites is considered as an effective method to address this issue, especially when dealing with Mn/Co-based perovskite catalysts. However, to date, such a strategy has not been fully successful and remains a major challenge in the field. Herein, a Mn-terminated La 0.45 Sr 0.45 MnO 3 (B-LSM) is successfully synthesized via a one-pot hydrothermal method, in which low-valence Mn ions partially occupy the A site to form the active Mn-excess phase. Additionally, experimental results and theoretical calculations reveal that the presence of the surface Mn termination in B-LSM optimizes the hybrid orbitals of Mn 3d-O 2p and promotes the activation of surface lattice oxygen, where the pristine inert lattice O 2- is evolved into active and stable lattice O 2-x . Such structural optimization significantly reduces the activation energy barriers on going from O 2 ⁻ species to important intermediate O - species during O 2 activation. Moreover, this results in good stability and Pt-like activity for the B-LSM during CO oxidation. This work offers a new chemical route for the design of advanced perovskite-type oxides possessing novel functions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

On the Importance of Chemical Precision in Organic Electronics: Fullerene Intercalation in Perfectly Alternating Conjugated Polymers

Abstract The true structure of alternating conjugated polymers—the state‐of‐the‐art materials for many organic electronics—often deviates from the idealized picture. Homocoupling defects are in fact inherent to the widely used cross‐coupling polymerization methods. Nevertheless, many polymers still perform excellently in the envisaged applications, which raises the question if one should really care about these imperfections. This article looks at the relevance of chemical precision (and lack thereof) in conjugated polymers covering the entire spectrum from the molecular scale, to the micro and mesostructure, up to the device level. The different types of polymerization errors for the alkoxylated variant of the benchmark (semi)crystalline polymer poly[2,5‐bis(3‐tetradecylthiophen‐2‐yl)thieno[3,2‐ b ]thiophene (PBTTT) are identified, visualized, and quantified and a general strategy to avoid homocoupling is introduced. Through a combination of experiments and supported by simulations, it is shown that these coupling defects hinder fullerene intercalation and limit device performance as compared to the homocoupling‐free analog. This clearly demonstrates that structural defects do matter and should be generally avoided, in particular when the geometrical regularity of the polymer is essential. These insights likely go beyond the specific PBTTT derivatives studied here and are of general relevance for the wider organic electronics field.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Blanket Effect: How Turning the World Upside Down Reveals the Nature of Graphene Oxide Cytocompatibility

Extensive cytocompatibility testing of 2D nanocarbon materials including graphene oxide (GO) has been performed, but results remain contradictory. Literature has yet to account for settling—although sedimentation is visible to the eye and physics suggests that even individual graphenic flakes will settle. To investigate settling, a series of functional graphenic materials (FGMs) with differing oxidation levels, functionalities, and physical dimensions were synthesized. Though zeta potential indicated colloidal stability, significant gravitational settling of the FGMs was theoretically and experimentally demonstrated. By creating a setup to culture cells in traditional and inverted orientations in the same well, a “blanket effect” was unequivocally demonstrated in which FGMs settle out of solution and cover cells at the bottom of the well, limiting nutrient exchange and viability. Inverted cells protected from the blanket effect are unaffected. Therefore, these results demonstrate that settling is a crucial factor that must be considered for FGM cytocompatibility experiments.

Holt, Brian D.↗
DOE OSTI2021

Reverse-Engineering Strain in Nanocrystallites by Tracking Trimerons

Although strain underpins the behavior of many transition-oxide-based magnetic nanomaterials, it is elusive to quantify. Since the formation of orbital molecules is sensitive to strain, a metal–insulator transition should be a window into nanocrystallite strain. Using three sizes of differently strained Fe 3 O 4 polycrystalline nanorods, the impact of strain on the Verwey transition and the associated formation and dissolution processes of quasiparticle trimerons is tracked. In 40 and 50 nm long nanorods, increasing isotropic strain results in Verwey transitions going from T V ≈ 60 K to 20 K. By contrast, 700 nm long nanorods with uniaxial strain along the (110) direction have T V ≈ 150 K—the highest value reported thus far. A metal–insulator transition, like T V in Fe 3 O 4 , can be used to determine the effective strain within nanocrystallites, thus providing new insights into nanoparticle properties and nanomagnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simultaneous Enhancement of Efficiency And Operational-Stability of Mesoscopic Perovskite Solar Cells via Interfacial Toughening

The combined effects of compact TiO 2 (c-TiO 2 ) electron-transport layer (ETL) are investigated without and with mesoscopic TiO 2 (m-TiO 2 ) on top, and without and with an iodine-terminated silane self-assembled monolayer (SAM), on the mechanical behavior, opto–electronic properties, photovoltaic (PV) performance, and operational-stability of solar cells based on metal-halide perovskites (MHPs). The interfacial toughness increases almost threefold in going from c-TiO 2 without SAM to m-TiO 2 with SAM. This is attributed to the synergistic effect of the m-TiO 2 /MHP nanocomposite at the interface and the enhanced adhesion afforded by the iodine-terminated silane SAM. The combination of m-TiO 2 and SAM also offers a significant beneficial effect on the photocarriers extraction at the ETL/MHP interface, resulting in perovskite solar cells (PSCs) with power-conversion efficiency (PCE) of over 24% and 20% for 0.1 and 1 cm 2 active areas, respectively. These PSCs also have exceptionally long operational stability lives extrapolated T80 (duration at 80% initial PCE retained) is ≈18 000 and 10 000 h for 0.1 and 1 cm 2 active areas, respectively. In conclusion, postmortem characterization and analyses of the operational-stability-tested PSCs are performed to elucidate the possible mechanisms responsible for the long operational-stability.

14 SOLAR ENERGY↗
DOE OSTI2024

Observation of Antiferroelectric Domain Walls in a Uniaxial Hyperferroelectric

Abstract Ferroelectric domain walls are a rich source of emergent electronic properties and unusual polar order. Recent studies show that the configuration of ferroelectric walls can go well beyond the conventional Ising‐type structure. Néel‐, Bloch‐, and vortex‐like polar patterns have been observed, displaying strong similarities with the spin textures at magnetic domain walls. Here, the discovery of antiferroelectric domain walls in the uniaxial ferroelectric Pb 5 Ge 3 O 11 is reported. Highly mobile domain walls with an alternating displacement of Pb atoms are resolved, resulting in a cyclic 180° flip of dipole direction within the wall. Density functional theory calculations show that Pb 5 Ge 3 O 11 is hyperferroelectric, allowing the system to overcome the depolarization fields that usually suppress the antiparallel ordering of dipoles along the longitudinal direction. Interestingly, the antiferroelectric walls observed under the electron beam are energetically more costly than basic head‐to‐head or tail‐to‐tail walls. The results suggest a new type of excited domain‐wall state, expanding previous studies on ferroelectric domain walls into the realm of antiferroic phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Experimental and Theoretical Studies of the Surface Oxidation Process of Rare–Earth Tritellurides

Recent studies have established Van der Waals (vdW) layered and 2D rare-earth tritellurides (RTe 3 ) as superconductors and near room-temperature charge density wave (CDW) materials. Their environmental stability raises natural concern owing to aging/stability effects observed in other tellurium-based layered crystals. Here, the results establish the stability and environmental aging characteristics of these RTe 3 systems involving a variety of metals such as La, Nd, Sm, Gd, Dy, and Ho. The atomic force microscopy (AFM) and scanning electron microscopy (SEM) results show that all the RTe 3 sheets oxidize to form thin TeO x layers that are primarily confined to the surface, edges, and grain boundaries. Time-resolved in situ Raman spectroscopy measurements are used to understand the kinetics of the oxidization process for different lanthanide metal cations and establish their relative stability/resilience to oxidization. Overall results indicate that the vdW layers show higher air stability as the 4f electron number decreases going from Ho to La, resulting in the most stable LaTe 3 compared to the least stable HoTe 3 . Comprehensive quantum mechanical simulations reveal that environmental degradation originates from a strong oxidizing reaction with O 2 molecules, while humidity (H 2 O) plays a negligible role unless Te vacancies are present. Moreover, the simulations explain the effects of 4f electrons on the work function and Te vacancies formation, which directly impact the aging characteristics of RTe 3 layers. Interestingly, optical and electrical measurements show that the CDW response is still observed in aged RTe 3 layers owing to the presence of underlying pristine/nonoxidized RTe 3 layers, except CDW transition temperatures increase due to the thickness effect. Overall results offer the first in-depth environmental aging studies on these materials, which can be applied to engineer and design their chemical stability, surface properties, and overall CDW characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fast-Charging and Ultrahigh-Capacity Lithium Metal Anode Enabled by Surface Alloying

Li metal anodes are going through a great revival but they still encounter grand challenges. One often neglected issue is that most reported Li metal anodes are only cyclable under relatively low current density (<5 mA cm -2 ) and small areal capacity (<5 mAh cm -2 ), which essentially limits their high-power applications and results in ineffective Li utilization (<1%). Herein, it is reported that surface alloyed Li metal anodes can enable reversible cycling with ultrafast rate and ultralarge areal capacity. Low-cost Si wafers are used and are chemically etched down to 20-30 mu m membranes. Simply laminating a Si membrane onto Li foil results in the formation of LixSi alloy film fused onto Li metal with mechanical robustness and high Li-ion conductivity. Symmetric cell measurements show that the surface alloyed Li anode has excellent cycling stability, even under high current density up to 25 mA cm -2 and unprecedented areal capacity up to 100 mAh cm -2 . Furthermore, the surface alloyed Li anode is paired with amorphous MoS 3 cathode and achieves remarkable full-cell performance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Review of Existing and Emerging Methods for Lithium Detection and Characterization in Li-Ion and Li-Metal Batteries

Whether attempting to eliminate parasitic Li metal plating on graphite (and other Li-ion anodes) or enabling stable, uniform Li metal formation in ‘anode-free’ Li battery configurations, the detection and characterization (morphology, microstructure, chemistry) of Li that cannot be reversibly cycled is essential to understand the behavior and degradation of rechargeable batteries. In this review, various approaches used to detect and characterize the formation of Li in batteries are discussed. Each technique has its unique set of advantages and limitations, and works towards solving only part of the full puzzle of battery degradation. Going forward, multimodal characterization holds the most promise towards addressing two pressing concerns in the implementation of the next generation of batteries in the transportation sector (viz. reducing recharging times and increasing the available capacity per recharge without sacrificing cycle life). Such characterizations involve combining several techniques (experimental- and/or modeling-based) in order to exploit their respective advantages and allow a more comprehensive view of cell degradation and the role of Li metal formation in it. Additionally, it is also discussed which individual techniques, or combinations thereof, can be implemented in real-world battery management systems on-board electric vehicles for early detection of potential battery degradation that would lead to failure.

25 ENERGY STORAGE↗
DOE OSTI2022

Understanding the Role of Order in Y‐Series Non‐Fullerene Solar Cells to Realize High Open‐Circuit Voltages

Abstract Non‐fullerene acceptors (NFAs) as used in state‐of‐the‐art organic solar cells feature highly crystalline layers that go along with low energetic disorder. Here, the crucial role of energetic disorder in blends of the donor polymer PM6 with two Y‐series NFAs, Y6, and N4 is studied. By performing temperature‐dependent charge transport and recombination studies, a consistent picture of the shape of the density of state distributions for free charges in the two blends is developed, allowing an analytical description of the dependence of the open‐circuit voltage V OC on temperature and illumination intensity. Disorder is found to influence the value of the V OC at room temperature, but also its progression with temperature. Here, the PM6:Y6 blend benefits substantially from its narrower state distributions. The analysis also shows that the energy of the equilibrated free charge population is well below the energy of the NFA singlet excitons for both blends and possibly below the energy of the populated charge transfer manifold, indicating a down‐hill driving force for free charge formation. It is concluded that energetic disorder of charge‐separated states has to be considered in the analysis of the photovoltaic properties, even for the more ordered PM6:Y6 blend.

36 MATERIALS SCIENCE↗