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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Synergy of Liquid-Crystalline Small-Molecule and Polymeric Donors Delivers Uncommon Morphology Evolution and 16.6% Efficiency Organic Photovoltaics

Achieving an ideal morphology is an imperative avenue for enhancing key parameters toward high-performing organic solar cells (OSCs). Among a myriad of morphological-control methods, the strategy of incorporating a third component with structural similarity and crystallinity difference to construct ternary OSCs has emerged as an effective approach to regulate morphology. A nematic liquid-crystalline benzodithiophene terthiophene rhodamine (BTR) molecule, which possesses the same alkylthio-thienyl-substituted benzo moiety but obviously stronger crystallinity compared to classical medium-bandgap polymeric donor PM6, is employed as a third component to construct ternary OSCs based on a PM6:BTR:Y6 system. The doping of BTR (5 wt%) is found to be enough to improve the OSC morphology—significantly enhancing the crystallinity of the photoactive layer while slightly reducing the donor/acceptor phase separation scale simultaneously. Rarely is such a morphology evolution reported. It positively affects the electronic properties of the device—prolongs the carrier lifetime, shortens the photocurrent decay time, facilitates exciton dissociation, charge transport, and collection, and ultimately boosts the power conversion efficiency from 15.7% to 16.6%. This result demonstrates that the successful synergy of liquid-crystalline small-molecule and polymeric donors delicately adjusts the active-layer morphology and refines device performance, which brings vibrancy to the OSC research field.

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

Spatio-Kinetic Electronic Heterogeneity in MoS 2 Revealed by Ultrafast Electron Microscopy: Implications for Optoelectronics

There is broad interest in layered, two-dimensional (2D) semiconductors owing to their high optical absorption and ability to heterogeneously integrate with various substrates. In such layered semiconductors, mesoscopic imperfections, such as surface step edges, may affect charge carrier kinetics and device performance, but studying their effects on carrier transport with sufficient spatial and temporal resolution is a challenge. Using scanning ultrafast electron microscopy, we image the near-surface charge carrier kinetics with μm/ps spatiotemporal resolution in single-crystal MoS 2 samples with surface steps tens of nanometers in height. We find an approximately 3-fold increase in surface trap density near such surface steps compared to the uniform, flat surface regions. Despite the difference in trap state density, filling of the traps occurs over the same time scale (∼100 ps), but carrier recovery is much slower near the step compared to the uniform regions of the material. Furthermore, these results provide an approach to measure ultrafast dynamics and determine the required uniformity of layered materials depending on the speed limit constraints for specific applications.

SEM↗
DOE OSTI2026

Thermoelectric Behavior of Structurally Disordered Lanthanide and Actinide Silicides

Lanthanide and actinide intermetallic materials exhibit intriguing electronic, structural, and magnetic properties arising from their partially filled f orbitals. Strong f-electron correlations can significantly modify the electronic density of states, carrier scattering, and transport behavior, making these systems promising candidates for unconventional thermoelectric materials. In previous studies, single crystals of A1.33T4Al8Si2 (A = Ce, Th, U, Np; T = Co, Ni) were synthesized. This structure consists of ordered TAl2 corrugated double layers separated by disordered An–Si monolayers. The inherent disorder within the An–Si layers has been linked to unusual magnetic behavior, such as spin-glass phenomena, and is expected to strongly influence phonon scattering and charge-carrier transport relevant to thermoelectric performance. However, the thermoelectric properties of this material family have not previously been explored. In this work, DFT calculations were performed to evaluate the electronic density of states, band structures, and thermoelectric properties, including the effects of doping. To validate these predictions, Ce1.33Co4Al8Si2 single crystals were grown and experimentally characterized. Additionally, a new Yb1.33Co4Al8Si2 phase was synthesized and characterized using single-crystal XRD, SEM-EDS, magnetization measurements, and thermoelectric measurements. These results provide insight into structure–property relationships governing thermoelectric behavior in f-electron intermetallics and offer guidance for future thermoelectric materials.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2024

Inkjet-printed SnO x as an effective electron transport layer for planar perovskite solar cells and the effect of Cu doping

Inkjet printing is a more sustainable and scalable fabrication method than spin coating for producing perovskite solar cells (PSCs). Although spin-coated SnO 2 has been intensively studied as an effective electron transport layer (ETL) for PSCs, inkjet-printed SnO 2 ETLs have not been widely reported. Here, we fabricated inkjet-printed, solution-processed SnO x ETLs for planar PSCs. A champion efficiency of 17.55% was achieved for the cell using a low-temperature processed SnO x ETL. The low-temperature SnO x exhibited an amorphous structure and outperformed high-temperature crystalline SnO 2 . The improved performance was attributed to enhanced charge extraction and transport and suppressed charge recombination at ETL/perovskite interfaces, which originated from enhanced electrical and optical properties of SnO x , improved perovskite film quality, and well-matched energy level alignment between the SnO x ETL and the perovskite layer. Furthermore, SnO x was doped with Cu. Cu doping increased surface oxygen defects and upshifted energy levels of SnO x , leading to reduced device performance. A tunable hysteresis was observed for PSCs with Cu-doped SnO x ETLs, decreasing at first and turning into inverted hysteresis afterwards with increasing Cu doping level. This tunable hysteresis was related to the interplay between charge/ion accumulation and recombination at ETL/perovskite interfaces in the case of electron extraction barriers.

14 SOLAR ENERGY↗
DOE OSTI2023

Effects of film thickness on electrochemical properties of nanoscale polyethylenedioxythiophene (PEDOT) thin films grown by oxidative molecular layer deposition (oMLD)

Poly(3,4-ethylene dioxythiophene) (PEDOT) has a high theoretical charge storage capacity, making it of interest for electrochemical applications including energy storage and water desalination. Nanoscale thin films of PEDOT are particularly attractive for these applications to enable faster charging. Recent work has demonstrated that nanoscale thin films of PEDOT can be formed using sequential gas-phase exposures via oxidative molecular layer deposition, or oMLD, which provides advantages in conformality and uniformity on high aspect ratio substrates over other deposition techniques. But to date, the electrochemical properties of these oMLD PEDOT thin films have not been well-characterized. In this work, we examine the electrochemical properties of 5–100 nm thick PEDOT films formed using 20–175 oMLD deposition cycles. We find that film thickness of oMLD PEDOT films affects the orientation of ordered domains leading to a substantial change in charge storage capacity. Interestingly, we observe a minimum in charge storage capacity for an oMLD PEDOT film thickness of ~30 nm (60 oMLD cycles at 150 °C), coinciding with the highest degree of face-on oriented PEDOT domains as measured using grazing incidence wide angle X-ray scattering (GIWAXS). Thinner and thicker oMLD PEDOT films exhibit higher fractions of oblique (off-angle) orientations and corresponding increases in charge capacity of up to 120 mA h g -1 . Electrochemical measurements suggest that higher charge capacity in films with mixed domain orientation arise from the facile transport of ions from the liquid electrolyte into the PEDOT layer. Greater exposure of the electrolyte to PEDOT domain edges is posited to facilitate faster ion transport in these mixed domain films. In conclusion, these insights will inform future design of PEDOT coated high-aspect ratio structures for electrochemical energy storage and water treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Lunar Dust Charging by Photoelectric Emissions

The lunar surface is covered with a thick layer of sub-micron/micron size dust grains formed by meteoritic impact over billions of years. The fine dust grains are levitated and transported on the lunar surface, as indicated by the transient dust clouds observed over the lunar horizon during the Apollo 17 mission. Theoretical models suggest that the dust grains on the lunar surface are charged by the solar UV radiation as well as the solar wind. Even without any physical activity, the dust grains are levitated by electrostatic fields and transported away from the surface in the near vacuum environment of the Moon. The current dust charging and levitation models, however, do not fully explain the observed phenomena. Since the abundance of dust on the Moon s surface with its observed adhesive characteristics has the potential of severe impact on human habitat and operations and lifetime of a variety of equipment, it is necessary to investigate the charging properties and the lunar dust phenomena in order to develop appropriate mitigating strategies. Photoelectric emission induced by the solar UV radiation with photon energies higher than the work function of the grain materials is recognized to be the dominant process for charging of the lunar dust, and requires measurements of the photoelectric yields to determine the charging and equilibrium potentials of individual dust grains. In this paper, we present the first laboratory measurements of the photoelectric efficiencies and yields of individual sub-micron/micron size dust grains selected from sample returns of Apollo 17, and Luna 24 missions, as well as similar size dust grains from the JSC-1 simulants. The measurements were made on a laboratory facility based on an electrodynamic balance that permits a variety of experiments to be conducted on individual sub-micron/micron size dust grains in simulated space environments. The photoelectric emission measurements indicate grain size dependence with the yield increasing by an order of magnitude for grains of sub-micron to several micron size radii, at which it reaches asymptotic values. The yield for large size grains is found to be more than an order of magnitude higher than the bulk measurements on lunar fines reported in the literature.

Abbas, M. M.↗
NASA NTRS2007

Lunar Dust Charging by Photoelectric Emissions

The lunar surface is covered with a thick layer of sub-micron/micron size dust grains formed by meteoritic impact over billions of years. The fine dust grains are levitated and transported on the lunar surface, as indicated by the transient dust clouds observed over the lunar horizon during the Apollo 17 mission. Theoretical models suggest that the dust grains on the lunar surface are charged by the solar ultraviolet (UV) radiation as well as the solar wind. Even without any physical activity, the dust grains are levitated by electrostatic fields and transported away from the surface in the near vacuum environment of the Moon. The current dust charging and levitation models, however, do not fully explain the observed phenomena. Since the abundance of dust on the Moon's surface with its observed adhesive characteristics has the potential of severe impact on human habitat and operations and lifetime of a variety of equipment, it is necessary to investigate the charging properties and the lunar dust phenomena in order to develop appropriate mitigating strategies. Photoelectric emission induced by the solar UV radiation with photon energies higher than the work function (WF) of the grain materials is recognized to be the dominant process for charging of the lunar dust, and requires measurements of the photoelectric yields to determine the charging and equilibrium potentials of individual dust grains. In this paper, we present the first laboratory measurements of the photoelectric efficiencies and yields of individual sub-micron/micron size dust grains selected from sample returns of Apollo 17 and Luna-24 missions as well as similar size dust grains from the JSC-1 simulants. The measurements were made on a laboratory facility based on an electrodynamic balance that permits a variety of experiments to be conducted on individual sub-micron/micron size dust grains in simulated space environments. The photoelectric emission measurements indicate grain size dependence with the yield increasing by an order of magnitude for grains of sub-micron to several micron size radii, at which it reaches asymptotic values. The yield for large size grains is found to be more than an order of magnitude higher than the bulk measurements on lunar fines reported in the literature.

Abbas, M. M.↗
DOE OSTI2026

Highly Responsive Near-Infrared Photodetector Based on Contactless PdSe 2 Integration with a Few-Layered MoSe 2 Field-Effect Transistor

Two-dimensional (2D) semiconductors with narrow bandgaps are promising candidates for near- and far-infrared (IR) photodetection, particularly in the telecommunication spectral window. However, current low-bandgap IR photodetectors face significant challenges due to their high dark current, increased carrier recombination, and thermally generated noise. Here, in this work, a hybrid phototransistor is demonstrated by integrating direct, contact-free palladium diselenide (PdSe 2 ) as a highly responsive IR detection layer with a non-IR-absorbing molybdenum diselenide (MoSe 2 ) field-effect transistor (FET), using a near-IR source at a wavelength of λ = 1650 nm. Exfoliated PdSe 2 flakes integrated into a back-gated FET architecture exhibit ambipolar transport behavior, with extracted hole and electron mobilities of 24.8 cm 2 V –1 s –1 and 58.4 cm 2 V –1 s –1 , respectively. The devices show a clear photocurrent generation under the illumination of a λ = 1650 nm laser source, achieving a notable responsivity of ∼300 mA W -1 at an applied gate voltage of 15 V, which highlights the suitability of PdSe 2 as a narrow-bandgap material for photodetection. Photoresponsivity saturates and does not have any effect above an applied gate voltage of 15 V. To further tune the photoresponsivity performance continuously with the applied gate voltage, we construct a van der Waals heterostructure phototransistor, where few layers of PdSe 2 are directly transferred onto the 2D channel region of a MoSe 2 FET, while avoiding any contact with the metal electrodes. In this heterostructure, PdSe 2 works as the primary active IR-absorbing layer, while MoSe 2 provides high-performance FET characteristics. This spatial separation of absorption and transport facilitates efficient interlayer charge transfer and charge separation, resulting in high responsivities of up to 972 mA W –1 at near-IR wavelengths and a low power density of 1.5 mW/mm 2 . The responsivity of our photodetector is comparable to that of some state-of-the-art commercially available NIR photodetectors, highlighting the potential of PdSe 2 -based heterostructures as scalable, CMOS-compatible platforms for high-performance near-IR detection.

Infrared (IR) photodetectors↗
NASA NTRS1986

Effects of anomalous transport on the potentials of discrete auroral arcs

The evolution of U-shaped double layers in discrete auroral arcs occurs much faster than the global current in the arc flux tube can be redistributed. For asymptotic stability of the arc on MHD time scales, this implies that local transport mechanisms are required to charge the nearly field-aligned flanks of the equipotential structure over an extended region along the magnetic field. The diversion of the uniform upstream current provides a constraint which limits the double-layer potential.

Smith, R. A.↗
DOE OSTI2021

Polymer Hole Transport Materials for Perovskite Solar Cells via Buchwald–Hartwig Amination

The development of low-cost materials for charge-selective contacts that provide good energetic alignment with perovskite active layers, favorable thermal properties, and lead to efficient photoconversion is becoming an increasingly important aspect of the perovskite solar cell (PSC) field. Presented here is a series of polymers based on a one-pot polymerization of aryl dihalides with primary aryl amines to produce solution-processable polymers in high yield, with simple purification, and promising properties for high performing P-I-N PSC devices. How these properties can be tuned by careful selection of the reactant chemical moieties is discussed. Through this strategy, a wide range of relevant properties such as glass transition temperature, highest occupied molecular orbital tuning, and polydispersity are explored. When implemented into devices using a triple-cation FAMACs perovskite active layer, the hole transport material series shows average power conversion efficiencies (PCE) in excess of 17%, which is comparable to controls using state-of-the-art poly(triarylamine). How different synthetic parameters such as the reaction time and purification protocol impact device performance is also investigated.

14 SOLAR ENERGY↗
DOE OSTI2021

On the Equilibrium Electrostatic Potential and Light-Induced Charge Redistribution in Halide Perovskite Structures

Lead halide perovskites are semiconductor materials which are employed as nonintentionally doped absorbers inserted between two selective carrier transport layers (SCTL), realizing a p-i-n or n-i-p heterojunction. In our study, we have developed and investigated a lateral device, based on methylammonium lead iodide (MAPbI3) in which the p-i-n heterojunction develops in the horizontal direction. Our research suggests that the effective doping level in the MAPbI3 film should be very low, below 1012 cm-3. Along the vertical direction, this doping level is not enough to screen the electric field of the buried heterojunction with the SCTL. The perovskite work function is therefore affected by the work function of the SCTL underneath. From drift-diffusion simulations, we show that intrinsic perovskite-SCTL structures develop mV range surface photovoltages (SPVs) under continuous illumination. However, perovskite-SCTL structures can develop SPVs of hundreds of mV, as confirmed by our measurements. We therefore analyzed the compatibility between low doping and low defect densities in the perovskite layer and such high SPV values using numerical modeling. It is shown that these high SPV values could originate from electronic processes due to large band offsets in the buried perovskite-SCTL heterojunctions, or at the SCTL-transparent conductive oxide (TCO) buried heterojunction. However, such electronic processes can hardly explain the long SPV persistence after switching off the illumination.

defects↗
DOE OSTI2021

Strong Potential Gradients and Electron Confinement in ZnO Nanoparticle Films: Implications for Charge-Carrier Transport and Photocatalysis

We report that zinc oxide (ZnO) nanomaterials are promising components for chemical and biological sensors and photocatalytic conversion and operate as electron collectors in photovoltaic technologies. Many of these applications involve nanostructures in contact with liquids or exposed to ambient atmosphere. Under these conditions, single-crystal ZnO surfaces are known to form narrow electron accumulation layers with few nanometer spatial penetration into the bulk. A key question is to what extent such pronounced surface potential gradients can develop in the nanophases of ZnO, where they would dominate the catalytic activity by modulating charge-carrier mobility and lifetimes. Here, we follow the temperature-dependent surface electronic structure of nanoporous ZnO with photoemission spectroscopy to reveal a sizable, spatially averaged downward band bending for the hydroxylated state and a conservative upper bound of < 6 nm for the spatial extent of the associated potential gradient. This nanoscale confinement of conduction-band electrons to the nanoparticle film surface is crucial for a microscopic understanding and further optimization of charge transport and photocatalytic function in complex ZnO nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Local structure and ion storage properties of vanadate cathode materials regulated by the pre-alkalization

Aqueous Zn-ion batteries using mild acidic electrolytes utilizing a Zn 2+ /H + dual-ion storage mechanism have shown great potential in achieving high energy density comparable to non-aqueous lithium-ion batteries. Here, this study reveals that hydrated alkali-ions regulate the formation of alkali-intercalated vanadate layered compounds. Among various vanadate materials, lithium-intercalated vanadate has the largest interlayer spacing and most disordered local structure, exhibiting the largest storage capacity of 308 mA h g –1 at 0.05 A g –1 for Zn 2+ /H + dual-ion storage and improved charge transfer and transport kinetics and cycling performance, evidenced by in situ X-ray diffraction and ex situ X-ray total scattering and pair distribution function analysis. Our study provides new insight into designing layered vanadate materials for high-capacity aqueous batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Understanding Charge Storage in Hydrated Layered Solids MOPO 4 (M = V, Nb) with Tunable Interlayer Chemistry

Hydrated layered solids are interesting charge storage hosts with potentially high electrochemical activity and interlayer tunability. Although it is often possible to tune their interlayer distance by a pillaring strategy, the poor electrochemical stability of such artificial structures remains a major issue in device operation. Here we investigate the charge storage properties of MOPO 4 (M = V, Nb) hydrates with a nanosheet morphology to understand the influence of the interlayer environment on cycling stability, as well as ion selectivity. While in hydrated VOPO 4 interlayer H 2 O molecules act as compressible springs to enable fast Li-/Na-ion transport kinetics and reasonable structural reversibility, NbOPO 4 layers with bridging PO 4 groups serving as permanent linkers exhibit highly stable cyclability for Li-ions, owing to a zero-volume-change ion transport process. However, the latter suffers from a much larger migration energy barrier for Na-ions. Lastly, our findings not only highlight a structurally intriguing material system, but also provide insights into reviving materials with an originally unstable interlayer chemical environment, and shed light on the design principles for creating electrochemically stable charge storage hosts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Overscreening, Coion-Dominated Electroosmosis, and Electric Field Strength Mediated Flow Reversal in Polyelectrolyte Brush Functionalized Nanochannels

Controlling the direction and strength of nanofluidic electrohydrodyanmic transport in the presence of an externally applied electric field is extremely important in a number of nanotechnological applications. Here, we employ all-atom molecular dynamics simulations to discover the possibility of changing the direction of electroosmotic (EOS) liquid flows by merely changing the electric field strength in a nanochannel functionalized with polyelectrolyte (PE) brushes. In exploring this, we have uncovered three facets of nanoconfined PE brush behavior and resulting EOS transport. First, we identify the onset of an overscreening effect: such overscreening refers to the presence of more counterions (Na + ) within the brush layer than needed to neutralize the negative brush charges. Accordingly, as a consequence of the overscreening, in the bulk liquid outside the brush layer, there is a greater number of co-ions (Cl – ) than counterions in the presence of an added salt (NaCl). Second, this specific ion distribution ensures that the overall EOS flow is along the direction of motion of the co-ions. Such co-ion-dictated EOS transport directly contradicts the notion that EOS flow is always dictated by the motion of the counterions. Finally, for large-enough electric fields, the brush height reduces significantly, causing some of the excess overscreening-inducing counterions to squeeze out of the PE brush layer into the brush-free bulk. As a result, the overscreening effect disappears and the number of co-ions and counterions outside the PE brush layer become similar. Despite that there is an EOS transport, this EOS transport, unlike the standard EOS transport that occurs due to the imbalance of the co-ions and counterions, occurs since a larger residence time of the water molecules in the first solvation shell of the counterions (Na + ) ensures a water transport in the direction of motion of the counterions. In this work, the net effect is the reversal of the direction of the EOS transport by merely changing the strength of the electric field.

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

Structural distortion and incommensurate noncollinear magnetism in EuAg 4 As 2

Layered pnictide materials have provided a fruitful platform to study various emergent phenomena, including superconductivity, magnetism, charge density waves, etc. In this work, we report the observation of structural distortion and noncollinear magnetism in layered pnictide EuAg 4 As 2 via transport, magnetization, single crystal x-ray, and neutron diffraction data.EuAg 4 As 2 single crystal shows a structural distortion at 120 K, where two sets of superlattice peaks with the propagation vectors of q 1 =±(0, 0.25, 0.5) and q 2 =±(0.25, 0, 1) emerge. Between 9–15 K, the hexagonal Eu 2+ sublattice enters an unpinned incommensurate magnetic state, with magnetic Bragg reflections pictured as circular sectors. Furthermore, below 9 K, it orders in an incommensurate noncollinear antiferromagnetic state with a well-defined propagation wavevector of (0, 0.1, 0.12) and a very rare magnetic structure, which is helical along the c axis and cycloidal along the b axis with a moment of 6.4 μB/Eu 2+ . Furthermore, rich magnetic phases under magnetic fields, large magnetoresistance, and strong coupling between charge carriers and magnetism in EuAg 4 As 2 are revealed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Control of Structural Hydrophobicity and Cation Solvation on Interlayer Water Transport during Clay Dehydration

Swelling clay hydration/dehydration is important to many environmental and industrial processes. Experimental studies usually probe equilibrium hydration states in an averaged manner and thus cannot capture the fast water transport and structural change in interlayers during hydration/dehydration. Using molecular simulations and thermogravimetric analyses, we observe a two-stage dehydration process. The first stage is controlled by evaporation at the edges: water molecules near hydrophobic sites and the first few water molecules of the hydration shell of cations move fast to particle edges for evaporation. The second stage is controlled by slow desorption of the last 1–2 water molecules from the cations and slow transport through the interlayers. The two-stage dehydration is strongly coupled with interlayer collapse and the coordination number changes of cations, all of which depend on layer charge distribution. Furthermore, this mechanistic interpretation of clay dehydration can be key to the coupled chemomechanical behavior in natural/engineered barriers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗