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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Capacity Fade of Graphite/NMC811: Influence of Particle Morphology, Electrolyte, and Charge Voltage

LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) is an important Li-ion battery cathode material; however, there is a tradeoff between delivered capacity and capacity retention. As the charge potential increases the capacity rises but at the expense of capacity retention. The decrease in capacity retention has been ascribed to several factors including particle cracking, surface reconstruction, transition metal dissolution, and electrolyte reactivity. The present study compares 4.1 and 4.3 V charging limits in commercially relevant graphite/NMC811 pouch cells for single crystal (SC) and polycrystalline (PC) NMC811 with ethylene carbonate (EC)-containing or EC-free electrolytes. The electrochemistry is rationalized through analysis of electrochemical impedance spectroscopy, positive electrode X-ray photoelectron spectroscopy, soft X-ray absorption spectroscopy, X-ray diffraction, and negative electrode mapping by X-ray fluorescence. Graphite/SC-NMC811 cells show high-capacity retention at 4.1 V but exhibit degradation at 4.3 V charging potentials. The EC-free electrolyte cells led to higher capacity fade, especially when charged to 4.3 V. Cathode dissolution and deposition on the negative electrode from PC-NMC811 cells was higher than for samples from SC-NMC811 cells. This study reveals the impact of material type, charge voltage, and electrolyte composition on the reactions at the positive electrode, their influence on the negative electrode, and evolution with cycle number.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Strength-ductility synergy through microstructural and compositional heterogeneity in directed energy deposition additive manufacturing of face-centered cubic materials

Directed energy deposition (DED) is an additive manufacturing (AM) process based on welding technology and offers the advantages of large build volume, high deposition rate, and ability to fabricate multi-material parts. Epitaxial continuous columnar grain growth is a characteristic microstructural feature of DED processed alloys. In this study, a bamboo-like microstructure (periodic alternation of equiaxed and columnar structure) was produced by adopting an intermittent deposition strategy in 316L stainless steel and Inconel 625. The formation of a bamboo-like alternating microstructure was confirmed through electron backscattered diffraction (EBSD) analysis. Hardness mapping showed that the columnar to equiaxed transition (CET) occurred at the region right below the fusion line. A finite element (FE) model was used to investigate the relationship between the temperature gradient (G) and the solidification rate (R). The FE model showed a low G/R ratio at the region right below the interface promoting the CET. The grain size and material-dependent deformation behaviors are analyzed using digital image correlation (DIC). The lower deformation on the fine-grain regions observed in DIC analysis is attributed to a higher strain hardening rate, which is confirmed through dislocation density analysis on a tensile-interrupted specimen. The periodically alternating grain size coupled with the microstructural changes caused by intermittent deposition strategy result in a better strength-ductility synergy in both single-material and bimetallic specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Raman spectroscopic characterization of SiO 2 phase transformation and Si substrate stress relevant to EBC performance

To accurately model the long-term durability of environmental barrier coatings (EBCs), a more complete understanding of the phase composition and transformations of the thermally grown oxide SiO 2 (TGO) is desired. For the TGO formed during thermal cycling in steam, cristobalite formation and the subsequent β- to α-cristobalite transformation has been identified as a potentially life-limiting mechanism. In this study, Raman micro-spectroscopy was used to quantify the cristobalite transformation on a polycrystalline Si coupon that was exposed to steam at 1350°C for 100 h. The phase transformation was mapped at 200–260°C on the TGO surface at different ramp rates using a heating stage and a micro-positioning stage. The stress in the Si substrate was also determined using Raman spectroscopy by measuring the stress induced peak shift. The α→β phase transformation produced a 300–500 MPa tensile stress in the Si substrate, which compared well to the stress predicted from the volumetric expansion of the cristobalite. In conclusion, quantifying the phase transformation and residual stress are critical tools in developing the next generation of high performance EBCs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mapping Support for Targeted Critical Minerals Exploration and Extraction

The United States’ dependency on imported minerals poses significant risks to economic stability and national security due to potential supply disruptions. Recognizing the strategic importance of critical minerals, the Department of Energy (DOE) emphasizes the need for a secure and resilient supply chain to support emissions reduction, technology development, and capitalization on clean energy opportunities. The DOE’s Office of Manufacturing and Energy Supply Chains (MESC), in collaboration with the Office of Policy (OP), addresses these vulnerabilities by focusing on upstream domestic critical minerals production, balancing extraction with social and environmental goals, including conservation, environmental justice, and respect for Tribal sovereignty. This report showcases a collaborative effort involving Idaho National Laboratory (INL), Argonne National Laboratory (Argonne), National Renewable Energy Laboratory (NREL), and the U.S. Geological Survey (USGS) to map mineral development potential along with key social and environmental datasets. A geographical information system (GIS)-based web map application was developed as a preliminary tool for environmental analysis, integrating 158 geospatial data layers such as critical habitat, land ownership, economic indicators, and environmental concerns. Data were sourced from agencies like the Bureau of Land Management (BLM) and USGS and processed using GIS technology to enhance visualization and analysis. The proposed analysis framework categorizes areas into high, mid, and low concern based on withdrawn lands, special status species, the Economic Development Capacity Index (EDCI) Mining Composite Index, and the Climate and Economic Justice Screening Tool (CEJST). While the application provides broad visualizations, it is not a substitute for detailed environmental reviews required under the National Environmental Policy Act (NEPA). Users must conduct further analyses and engage with tribal entities and other stakeholders for comprehensive planning. A case study of the Idaho Cobalt Belt (ICB) in Lemhi County, Idaho, has been provided in the report to illustrate the tool's practical use. This report introduces a GIS application and framework to support stakeholders in identifying and prioritizing areas for critical mineral exploration, promoting secure supply chains, and advancing the nation's energy independence through responsible resource stewardship.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Severe Convective Storms in Limited Instability Organized by Pattern and Distribution

Abstract Severe convection occurring in high-shear, low-CAPE (HSLC) environments is a common cool-season threat in the southeastern United States. Previous studies of HSLC convection document the increased operational challenges that these environments present compared to their high-CAPE counterparts, corresponding to higher false-alarm ratios and lower probability of detection for severe watches and warnings. These environments can exhibit rapid destabilization in the hours prior to convection, sometimes associated with the release of potential instability. Here, we use self-organizing maps (SOMs) to objectively identify environmental patterns accompanying HSLC cool-season severe events and associate them with variations in severe weather frequency and distribution. Large-scale patterns exhibit modest variation within the HSLC subclass, featuring strong surface cyclones accompanied by vigorous upper-tropospheric troughs and northward-extending regions of instability, consistent with prior studies. In most patterns, severe weather occurs immediately ahead of a cold front. Other convective ingredients, such as lower-tropospheric vertical wind shear, near-surface equivalent potential temperature (θ e ) advection, and the release of potential instability, varied more significantly across patterns. No single variable used to train SOMs consistently demonstrated differences in the distribution of severe weather occurrence across patterns. Comparison of SOMs based on upper and lower quartiles of severe occurrence demonstrated that the release of potential instability was most consistently associated with higher-impact events in comparison to other convective ingredients. Overall, we find that previously developed HSLC composite parameters reasonably identify high-impact HSLC events. Significance Statement Even when atmospheric instability is not optimal for severe convective storms, in some situations they can still occur, presenting increased challenges to forecasters. These marginal environments may occur at night or during the cool season, when people are less attuned to severe weather threats. Here, we use a sorting algorithm to classify different weather patterns accompanying such storms, and we distinguish which specific patterns and weather system features are most strongly associated with severe storms. Our goals are to increase situational awareness for forecasters and to improve understanding of the processes leading to severe convection in marginal environments.

Meteorology & Atmospheric Sciences↗
DOE OSTI2025

Emergent topological polarization textures in relaxor ferroelectrics

Relaxor ferroelectrics underpin high-performance actuators and sensors, yet the nature of polar heterogeneities driving their broadband dielectric response remains debated. Using a unified, multimodal structural refinement framework— simultaneously fitting complementary X-ray and neutron total scattering, X-ray absorption spectra, and diffuse scattering—we reconstruct 3D mesoscale polarization maps in the classic relaxor system PbMg 1/3 Nb 2/3 O 3 –PbTiO 3 . We uncover self-organized swirling polarization textures with half-skyrmion (meron) vortices, challenging models of independent polar nanoregions. These textures, characterized by smooth changes in the polarization direction, originate from overlapping volumes in which the projections of locally correlated polarization vectors onto each volume’s long axis share the same sign. Vortex cores correlate strongly with local charge and strain gradients imposed by compositional heterogeneities. In this work, our results suggest that chemical disorder, acting via depolarizing and strain fields, stabilizes topological vortex textures of the polarization field, offering a route for engineering new dielectric and ferroelectric functionalities.

Eremenko, Maksim [National Institute of Standards ↗
DOE OSTI2024

Mapping the Binary Covalent Alloy Space to Pursue Superior Nitrogen Reduction Reaction Catalysts

The electrochemical nitrogen reduction reaction (NRR) has the potential to decarbonize industrial ammonia production. However, NRR has poor activity and selectivity versus the competing hydrogen evolution reaction for catalysts that adhere to scaling relations. Overcoming the limitations imposed by scaling relations requires more complex catalyst materials, however, evaluating materials beyond simple metal systems is a large combinatorial problem that requires an improved understanding of the electrocatalyst surface to rationally guide the discovery of superior catalysts. The study uses grand canonical density functional theory to uncover NRR trends on a large and disparate set of binary covalent alloys (BCA) with variable compositions and active-site geometries. The studied BCAs generally follow scaling relations, albeit with larger variance and several systems that significantly break scaling. BCAs with early- to mid-transition metals tend to lie near the volcano peak and activate the N 2 triple bond via a side-on binding configuration. Trends in the BCA space cannot be readily predicted using simple electronic descriptors, which is ascribed to the large geometric variability of the BCA surfaces. Furthermore, it is anticipated that these findings will provide a foundation for the rational design of superior NRR electrocatalysts with increasing material complexity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unravelling the origin of extended radio emission in narrow-line Seyfert 1 galaxies with the JVLA

Narrow-line Seyfert 1 galaxies (NLS1s) are believed to be active galactic nuclei (AGN) in the early stages of their evolution. Several dozen of them have been found to host relativistic jets, whilst the majority of NLS1s have not even been detected in radio, emphasising the heterogeneity of the class in this band. In this paper, our aim is to determine the predominant source of radio emission in a sample of 44 NLS1s, selected based on their extended kiloparsec-scale radio morphologies at 5.2 GHz. Here, we accomplish this by analysing their spatially resolved radio spectral index maps, centred at 5.2 GHz, as the spectral index carries information about the production mechanisms of the emission. In addition, we utilise several diagnostics based on mid-infrared emission to estimate the star formation activity of their host galaxies. These data are complemented by archival data to draw a more complete picture of each source. We find an extraordinary diversity among our sample. Approximately equal fractions (~10–12 sources) of our sources can be identified as AGN-dominated, composite, and host-dominated. Among the AGN-dominated sources are a few NLS1s with very extended jets, reaching distances of tens of kiloparsecs from the nucleus. One of these, J0814+5609, hosts the most extended jets found in an NLS1 so far. We also identify five NLS1s that could be classified as compact steep-spectrum sources. In addition, one source shows a possible kiloparsec-scale relic that reaches well outside the host galaxy as well as restarted nuclear activity, and one could belong to the sub-class of NLS1s that host relativistic jets that seem to be absorbed at lower radio frequencies (< 10 GHz). We further conclude that, due to the variety seen in NLS1s, simple proxies, such as the star formation diagnostics also employed in this paper and the radio loudness parameter, are not ideal tools for characterising NLS1s. We emphasise the necessity of examining NLS1s as individuals instead of making assumptions based on their classification. When these issues are properly taken into account, NLS1s offer an exceptional environment for studying the interplay between the host galaxy and several AGN-related phenomena, such as jets and outflows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Integrating NDVI-Based Within-Wetland Vegetation Classification in a Land Surface Model Improves Methane Emission Estimations

Earth system models (ESMs) are a common tool for estimating local and global greenhouse gas emissions under current and projected future conditions. Efforts are underway to expand the representation of wetlands in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) by resolving the simultaneous contributions to greenhouse gas fluxes from multiple, different, sub-grid-scale patch-types, representing different eco-hydrological patches within a wetland. However, for this effort to be effective, it should be coupled with the detection and mapping of within-wetland eco-hydrological patches in real-world wetlands, providing models with corresponding information about vegetation cover. In this short communication, we describe the application of a recently developed NDVI-based method for within-wetland vegetation classification on a coastal wetland in Louisiana and the use of the resulting yearly vegetation cover as input for ELM simulations. Processed Harmonized Landsat and Sentinel-2 (HLS) datasets were used to drive the sub-grid composition of simulated wetland vegetation each year, thus tracking the spatial heterogeneity of wetlands at sufficient spatial and temporal resolutions and providing necessary input for improving the estimation of methane emissions from wetlands. Our results show that including NDVI-based classification in an ELM reduced the uncertainty in predicted methane flux by decreasing the model’s RMSE when compared to Eddy Covariance measurements, while a minimal bias was introduced due to the resampling technique involved in processing HLS data. Our study shows promising results in integrating the remote sensing-based classification of within-wetland vegetation cover into earth system models, while improving their performances toward more accurate predictions of important greenhouse gas emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Controlling topology through targeted composite symmetry manipulation in magnetic systems

The possibility of selecting magnetic space groups by orienting the magnetization direction or tuning magnetic orders offers a vast playground for engineering symmetry-protected topological phases in magnetic materials. In this work, we study how selective tuning of symmetry and magnetism can influence and control the resulting topology in a two-dimensional magnetic system, and we illustrate such a procedure in the ferromagnetic monolayer MnPSe 3 . Density functional theory calculations reveal a symmetry-protected accidental semimetallic (SM) phase for out-of-plane magnetization, which becomes an insulator when the magnetization is tilted in-plane, reaching band-gap values close to 100 meV. We identify an order-2 composite antiunitary symmetry and threefold rotational symmetry that induce the band crossing, and we classify the possible topological phases using symmetry analysis, which we support with tight-binding and k · p models. Breaking of inversion symmetry opens a gap in the SM phase, giving rise to a Chern insulator. We demonstrate this explicitly in the isostructural Janus compound Mn 2 ⁢P 2 ⁢S 3 ⁢Se 3 , which naturally exhibits Rashba spin-orbit coupling that breaks inversion symmetry. Our results map out the phase space of topological properties of ferromagnetic transition-metal phosphorus trichalcogenides, and they demonstrate the potential of the magnetization-dependent metal-to-insulator transition as a spin switch in integrated two-dimensional electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The role of the Pt-group dehydrogenation catalyst in alkane metathesis for polyolefin deconstruction

Recent proposed approaches in the depolymerization of waste plastics employ an olefin intermediate to produce alkanes or alkenes using olefin metathesis in tandem chemistry. Here, in this study, we investigated the role of the dehydrogenation catalyst on reaction rate, kinetics, and product distribution in heterogeneous tandem dehydrogenation and olefin metathesis (alkane metathesis) of three different alkane reactants, including polyethylene. We found that many properties to which alkane dehydrogenation rates were sensitive-including metal composition, nanoparticle size, and surface doping of Re species also controlled activity in Tandem D/OM. When comparing Pd, Pt, and Pt 3 Sn 1 , supported Pd in tandem with a Re 2 O 7 olefin metathesis catalyst showed four-fold higher activity (surface area basis) compared to Pt or Pt 3 Sn 1 catalysts on the same support, mainly due to differences in the rate of hydrogenation. Catalyst preparation resulted in metal nanoparticles partially covered by ReO x , as seen from elemental mapping. Co-location of Re 2 O 7 and Pd correlated with increased rates of hydrogenation (i.e., an increase in the rate of alkane formation and simultaneous lowering of the rate of alkene formation), with a reaction order in catalyst study that further supported this conclusion. The Pd and Re 2 O 7 system displayed marked improvement compared to Pt or Pt 3 Sn 1 with Re 2 O 7 , and previous work, in the depolymerization rate of a linear polyethylene feedstock, with over 94 % reduction in polymer molecular weight in 15 h at 190 °C using less catalyst and increased reactant loadings, while keeping solvent to polymer consumption below 2.5.

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

Visualizing subcellular rearrangements in intact β cells using soft x-ray tomography

Characterizing relationships between cell structures and functions requires mesoscale mapping of intact cells showing subcellular rearrangements following stimulation; however, current approaches are limited in this regard. Here, we report a unique application of soft x-ray tomography to generate three-dimensional reconstructions of whole pancreatic β cells at different time points following glucose-stimulated insulin secretion. Reconstructions following stimulation showed distinct insulin vesicle distribution patterns reflective of altered vesicle pool sizes as they travel through the secretory pathway. Our results show that glucose stimulation caused rapid changes in biochemical composition and/or density of insulin packing, increased mitochondrial volume, and closer proximity of insulin vesicles to mitochondria. Costimulation with exendin-4 (a glucagon-like peptide-1 receptor agonist) prolonged these effects and increased insulin packaging efficiency and vesicle maturation. This study provides unique perspectives on the coordinated structural reorganization and interactions of organelles that dictate cell responses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Amazon windthrow disturbances are likely to increase with storm frequency under global warming

Abstract Forest mortality caused by convective storms (windthrow) is a major disturbance in the Amazon. However, the linkage between windthrows at the surface and convective storms in the atmosphere remains unclear. In addition, the current Earth system models (ESMs) lack mechanistic links between convective wind events and tree mortality. Here we find an empirical relationship that maps convective available potential energy, which is well simulated by ESMs, to the spatial pattern of large windthrow events. This relationship builds connections between strong convective storms and forest dynamics in the Amazon. Based on the relationship, our model projects a 51 ± 20% increase in the area favorable to extreme storms, and a 43 ± 17% increase in windthrow density within the Amazon by the end of this century under the high-emission scenario (SSP 585). These results indicate significant changes in tropical forest composition and carbon cycle dynamics under climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Using Flory–Huggins-informed human-in-the-loop Bayesian optimization to map the phase diagram of polymer blends

Mapping the phase diagram of polymer blends is an essential step in controlling the structure–property relationship of polymer-based materials. However, traditional grid-based approaches are inefficient and rely on subjective judgements for terminating the experimental campaign. Artificial intelligence-guided experimentation offers a compelling alternative, especially when data-driven decision-making is interfaced with established polymer thermodynamics to improve efficiency and interpretability. Here, we introduce a physics-informed Bayesian optimization approach to guide the mapping of the phase diagram of a model blend containing poly(methyl methacrylate) and poly(styrene-ran-acrylonitrile). Physical information is derived from a Flory–Huggins representation of the spinodal curve, which is integrated into the Bayesian optimization process as a structured prior mean that acts as a soft constraint. Implemented as a human-in-the-loop workflow, the approach leverages optical imaging of film cloudiness with iterative Gaussian process surrogate modeling and a parameter selection decision policy to identify the composition-temperature conditions for sequential iterations. Convergence of kernel and Flory–Huggins-based hyperparameters provided a stopping criterion, ensuring an objective and interpretable termination of the experimental campaign. The framework recovered the known lower critical solution temperature (∼160 °C), while increasing material efficiency through targeted sampling. This work establishes a proof-of-concept for the application of Bayesian optimization workflows to study polymer blend miscibility.

36 MATERIALS SCIENCE↗
DOE OSTI2022

r -process nucleosynthesis and kilonovae from hypermassive neutron star post-merger remnants

ABSTRACT We investigate r-process nucleosynthesis and kilonova emission resulting from binary neutron star (BNS) mergers based on a three-dimensional (3D) general-relativistic magnetohydrodynamic (GRMHD) simulation of a hypermassive neutron star (HMNS) remnant. The simulation includes a microphysical finite-temperature equation of state (EOS) and neutrino emission and absorption effects via a leakage scheme. We track the thermodynamic properties of the ejecta using Lagrangian tracer particles and determine its composition using the nuclear reaction network SkyNet. We investigate the impact of neutrinos on the nucleosynthetic yields by varying the neutrino luminosities during post-processing. The ejecta show a broad distribution with respect to their electron fraction Ye, peaking between ∼0.25–0.4 depending on the neutrino luminosity employed. We find that the resulting r-process abundance patterns differ from solar, with no significant production of material beyond the second r-process peak when using luminosities recorded by the tracer particles. We also map the HMNS outflows to the radiation hydrodynamics code SNEC and predict the evolution of the bolometric luminosity as well as broadband light curves of the kilonova. The bolometric light curve peaks on the timescale of a day and the brightest emission is seen in the infrared bands. This is the first direct calculation of the r-process yields and kilonova signal expected from HMNS winds based on 3D GRMHD simulations. For longer-lived remnants, these winds may be the dominant ejecta component producing the kilonova emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

MEASUREMENT OF THE GENERALIZED POLARIZABILITIES OF THE PROTON IN VIRTUAL COMPTON SCATTERING

Understanding how the visible matter in the universe arises from its elementary quark and gluon constituents is a central question for science. The visible world is founded on the proton, the only composite building block of matter that is stable in nature. Consequently, understanding the formation of matter relies on explaining the dynamics and the properties of the proton?s bound state. A fundamental property of the proton involves the system?s response to an external electromagnetic (EM) field. It is characterized by the EM polarizabilities that describe how easily the charge and magnetization distributions inside the system are distorted by the EM field. When the polarizabilities are generalized to finite momentum transfer, their Fourier transform can map out the spatial distribution of the polarization densities in a proton subject to an EM field. This thesis focuses on the measurement of the proton generalized polarizabilities (GPs) at low four-momentum transfer in experimental Hall C at the Thomas Jefferson National Accelerator Facility (TJNAF). Among the six independent GPs, we will focus on the electric (aE1) and the magnetic (bM1) scalar GPs. The GPs can be accessed through measurements of the Virtual Compton Scattering reaction, by replacing the incoming real photon of the Compton scattering process with a space-like virtual photon. The outgoing real photon provides the EM perturbation to the system. In addition, the Dispersion Relation Formalism is used for generalized polarizability extraction. In this work, the two scalar GPs measured with unprecedented precision, and the measurements help explore a momentum transfer region where an anomalous enhancement of the electric GP that contradicts the predictions of nuclear theory has been observed.

Li, Ruonan↗
DOE OSTI2023

A novel design of transitional layer structure between reduced activation ferritic martensitic steels and tungsten for plasma facing materials

Plasma-facing components (PFCs) are among the most critical gaps for fusion energy to establish technical and economic feasibility. Tungsten as a first wall/blanket material in PFCs requires to be integrating with reduced activation ferritic martensitic (RAFM) steels as a structural component. Currently, major drawbacks are the requirement of brazing, the formation of a brittle interface, and a large difference between the coefficients of thermal expansion of tungsten and steel. Here, a novel transitional multilayer structure was designed and investigated to join tungsten and RAFM steels using three interlayers. The composition of each interlayer was selected based on computational thermodynamics and diffusion kinetics to ensure a body-centered cubic (bcc) single-phase structure and prevent the formation of a brittle intermetallic phase region in the temperature range of 600–1150 °C. Although the transitional layer structure was designed for additive manufacturing, spark plasma sintering (SPS) as proof of concept was used to bond the individual layers. Interfaces were investigated using scanning and transmission electron microscopy methods but no layered intermetallic phase was observed. Nanoindentation maps across the interface suggest major hardness differences at the interface between tungsten and the vanadium interlayer, as well as the interface between RAFM steel and the FeCrAl interlayer.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Revealing Fast Cu-Ion Transport and Enhanced Conductivity at the CuInP 2 S 6 –In 4/3 P 2 S 6 Heterointerface

Van der Waals layered ferroelectrics, such as CuInP 2 S 6 (CIPS), offer a versatile platform for miniaturization of ferroelectric device technologies. Control of the targeted composition and kinetics of CIPS synthesis enables the formation of stable self-assembled heterostructures of ferroelectric CIPS and nonferroelectric In 4/3 P 2 S 6 (IPS). Here, we use quantitative scanning probe microscopy methods combined with density functional theory (DFT) to explore in detail the nanoscale variability in dynamic functional properties of the CIPS-IPS heterostructure. Within, we report evidence of fast ionic transport which mediates an appreciable out-of-plane electromechanical response of the CIPS surface in the paraelectric phase. Further, we map the nanoscale dielectric and ionic conductivity properties as we thermally stimulate the ferroelectric-paraelectric phase transition, recovering the local dielectric behavior during this phase transition. Finally, aided by DFT, we reveal a substantial and tunable conductivity enhancement at the CIPS/IPS interface, indicating the possibility of engineering its interfacial properties for next generation device applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗