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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Molecular level insight into non-bilayer structure formation in thylakoid membranes: a molecular dynamics study

In oxygenic photosynthetic organisms, the light reactions are performed by protein complexes embedded in the lipid bilayer of thylakoid membranes (TMs). The organization of the bulk lipid molecules into bilayer structures provide optimal conditions for the build-up of the proton motive force (pmf) and its utilization for ATP synthesis. However, the lipid composition of TMs is dominated by the non-bilayer lipid species monogalactosyl diacylglycerol (MGDG), and functional plant TMs, besides the bilayer, contain large amounts of non-bilayer lipid phases. Bulk lipids have been shown to be associated with lumenal, stromal-side and marginal-region proteins and proposed to play roles in the self-assembly and photoprotection of the photosynthetic machinery. Furthermore, it has recently been pointed out that the generation and utilization of pmf for ATP synthesis according to the ‘protet’ or protonic charge transfer model Kell (Biochim Biophys Acta Bioenerg 1865(4):149504, 2024), requires high MGDG content Garab (Physiol Plant 177(2):e70230, 2025). In this study, to gain better insight into the structural and functional roles of MGDG, we employed all atom and coarse-grained molecular dynamics simulations to explore how temperature, hydration levels and varying MGDG concentrations affect the structural and dynamic properties of bilayer membranes constituted of plant thylakoid lipids. Our findings reveal that MGDG promotes increased membrane fluidity and dynamic fluctuations in membrane thickness. MGDG-rich stacked bilayers spontaneously formed inverted hexagonal phases; these transitions were enhanced at low hydration levels and at elevated but physiologically relevant temperatures. It can thus be inferred that MGDG plays important roles in heat and drought stress mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Effect of inversion asymmetry on the superconducting and exciton condensates of bilayer graphene

Inversion asymmetry in bilayer graphene can be tuned by the displacement field. As a result, the band dispersion in biased bilayer graphene acquires flatband regions near the Dirac points along with a nontrivial band geometry. We analyze the effect of inversion asymmetry on the critical temperature and superfluid stiffness of the superconducting state of AB-stacked graphene bilayer and the exciton condensate in double layers formed by two AB-stacked graphene bilayers. We find that the geometric superfluid stiffness in bilayer graphene superconductors is negligible due to the small superconducting gap. Furthermore, since the geometric superfluid stiffness is maximized for a constant order parameter, it can be neglected in biased bilayer graphene superconductors with any pairing symmetry. In contrast, the displacement field enhances the geometric superfluid stiffness in exciton condensates. It is most prominent at low densities and high displacement fields. Here, a consequence of the geometric superfluid stiffness is a modest enhancement of the Berezinskii-Kosterlitz-Thouless transition temperature in bilayer graphene’s exciton condensate.

BKT transition↗
DOE OSTI2026

Spontaneous Polarization Suppression of Exciton–Exciton Annihilation in Rhombohedral-Stacked Bilayer Molybdenum Disulfide

Rapid exciton–exciton annihilation (EEA) in two-dimensional semiconductors limits access to high-density excitonic regimes essential for efficient optoelectronic operation under strong excitation. Here, we show that EEA is strongly suppressed in rhombohedral (3R)-stacked MoS 2 bilayers relative to nonpolar 2H bilayers, and that this suppression is quantitatively consistent with repulsive dipole–dipole interactions between layer-polarized excitons induced by spontaneous polarization. Using ultrafast pump–probe spectroscopy, we measure an EEA rate of γ EEA = (5.03 ± 0.99) × 10 –3 cm 2 s –1 in 3R bilayers, which is approximately 18.2-fold smaller than that in monolayers and 2.9-fold smaller than that in nonpolar 2H bilayers. Despite the higher exciton diffusivity recently reported for 3R relative to 2H bilayers, the reduced EEA rate in 3R indicates a rate-limited regime governed by the close-encounter annihilation probability rather than diffusion. A rate-limited annihilation model incorporating a dipole–dipole repulsive potential captures the observed ratio γ EEA,3R /γ EEA,2H ≈ 0.35 for an exciton–exciton encounter distance of ∼1.3 nm, consistent with the bilayer exciton Bohr radius. These results indicate that spontaneous polarization in 3R-stacked bilayers can suppress nonlinear excitonic losses and provide a route toward high-density excitonics.

dipolar excitons↗
DOE OSTI2026

Multiscale analysis of large twist ferroelectricity and swirling dislocations in bilayer hexagonal boron nitride

With its atomically thin structure and intrinsic ferroelectric properties, heterodeformed bilayer hexagonal boron nitride (hBN) has gained prominence in next-generation non-volatile memory applications. However, studies to date have focused almost exclusively on small-twist bilayer hBN, leaving the question of whether ferroelectricity can persist under small heterostrain and large heterodeformation entirely unexplored. In this work, we establish the crystallographic origin of ferroelectricity in bilayer hBN configurations heterodeformed relative to high-symmetry configurations such as AA-stacking and 21.786789° twisted configurations (Σ7), using Smith normal form bicrystallography. We then demonstrate out-of-plane ferroelectricity in bilayer hBN across configurations vicinal to both the AA and Σ7 stackings. Atomistic simulations reveal that AA-vicinal systems support ferroelectricity under both small twist and small strain, with polarization switching in the latter governed by the deformation of swirling dislocations rather than the straight interface dislocations seen in the former. For Σ7-vicinal systems, where existing interatomic potentials underperform particularly under extreme out-of-plane compression, we develop a density-functional-theory-informed continuum framework—the bicrystallography-informed frame-invariant multiscale (BFIM) model, which captures out-of-plane ferroelectricity in heterodeformed configurations vicinal to Σ7 stacking. Interface dislocations in these large heterodeformed bilayer configurations exhibit markedly smaller Burgers vectors compared to interface dislocations in small-twist and small-strain bilayer hBN. The BFIM model reproduces experimental results and provides a powerful, computationally efficient framework for predicting ferroelectricity in large-unit-cell heterostructures where atomistic simulations are prohibitively expensive.

Ahmed, Md Tusher [Univ. of Illinois at Urbana-Cham↗
DOE OSTI2025

Mixed lipid bilayers enable enhanced stability and activity retention of Lipase A in low-pH environments

Lipase A (LipA) from Bacillus subtilis is a versatile and industrially relevant enzyme, but its activity is compromised under acidic conditions due to aggregation and deactivation. In this study, we investigated the use of mixed lipid bilayers to stabilize and improve activity retention of LipA at low pH. Attachment to lipid bilayers, particularly those containing cationic lipids, greatly enhanced the long-term stability of LipA in acidic conditions while also leading to improvements in activity. Tethering to cationic bilayers not only shifted the apparent pH activity profile toward more acidic conditions, but also significantly enhanced activity retention upon incubation at pH 6. Notably, this protective effect persisted even without direct tethering, indicating that reversible, non-covalent interactions with the bilayer surface are sufficient for long-term stability. Circular dichroism further revealed that the secondary structure of LipA was retained, while dynamic light scattering suggested that activity loss in solution was primarily due to aggregation of the native state. Together, these findings support a model in which lipid bilayers mitigate aggregation and stabilize LipA through transient interactions and electrostatic modulation of the local surface environment. Furthermore, this approach exemplifies a simple, tether-free strategy for enhancing enzyme performance in acidic or destabilizing conditions, with implications for biocatalysis, biosensing, and therapeutic delivery.

Biocatalysis↗
DOE OSTI2024

Stretching and Bending Moduli of Bilayer Films Inferred from Wrinkle Patterns

Wrinkling patterns were used to investigate the mechanical properties of thin poly­(styrene) (PS)/poly­(methyl methacrylate) (PMMA) and PS/gold (Au) bilayer films. Films were floated on water with a water drop on the surface to induce wrinkling. The thicknesses and thickness ratios of the films were varied over a broad range. The PS/PMMA bilayer was chosen to provide a contrast in wetting properties, with equilibrium contact angles of θPMMA = 68° and θPS = 88° with water. The PS/Au bilayer was chosen to provide a large contrast in Young’s moduli, E Au = 72 GPa and E PS = 3.4 GPa. The stretching (Y) and bending (B) moduli of the bilayer films were obtained from measurements of the length and number of wrinkles in the wrinkle patterns. The experimentally derived values of Y and B were in reasonable agreement with the values computed from the bulk Young’s moduli and the thicknesses of the two components in the bilayer. The values of Y and B did not depend on which face of the film was exposed to the water droplet or bath when the capillary stresses were considered. Thus, finite size effects from the film thicknesses were unimportant over the range of thicknesses studied, and no relative displacement of the films was found, with the films remaining well-bonded even with deformation associated with wrinkling.

Chang, Jooyoung↗
DOE OSTI2026

Photoresponsive Rotaxanes Switch Lipid Bilayer Neuromorphic Behavior with Light

A rotaxane consisting of a macrocycle ring with two azobenzene units mechanically interlocked onto a bolaamphiphilic axle was incorporated into droplet interface bilayers (DIBs). The azobenzene groups on the ring underwent quasi-reversible, photoisomerization-induced cycling between 1-E and 1-Z configurations when irradiated with 370 and 467 nm light, respectively, enabling programmable access to different history-dependent electrical behaviors from the same membrane. In the 1-E configuration, bilayers exhibited type-IIactive memristance that coincided with increasingly elevated ionic conduction, associated with progressively enhanced bilayer permeability during voltage cycling. In the 1-Z configuration, bilayers displayed type-I, passive memcapacitive behavior, reflecting tighter lipid packing and reduced ionic permeability. Photoswitching also yielded a nonvolatile, photoresponsive memcapacitor that could be modulated repetitively with negligible loss, likely via reversible changes in membrane thickness. Concurrent ohmic leakage currents across the membrane were less than 0.3%. These results agree with previous studies with increasing membrane permeability using photoswitchable rotaxanes and provide new insights into the coupling between volatile and nonvolatile memcapacitance during photoisomerization. More broadly, they demonstrate a new strategy for the manipulation of neuromorphic behaviors in soft materials using light, with implications for brain-inspired computation and sensing.

droplet interface bilayers↗
DOE OSTI2025

Charge Regulation Stabilizes the Formation of Ionic Liquid‐Based Amphiphilic Oligomer Droplet Interface Bilayers

Amphiphilic charged oligomers (oligodimethylsiloxane – methylimidazolium cation, ODMS-MIM (+) ), assemble into bilayers using the droplet interface bilayer (DIB) platform, possess similar size and functionality as phospholipid bilayers, but exhibit increased stability. The oligomer ionic headgroups (MIM (+) ) are covalently bound to monodisperse, short-chain (n = 13) hydrophobic tails (ODMS). These self-assemble as monolayer brushes at the oil–aqueous interface of water droplets that are influenced by both the charged cationic headgroups, and the nature of the covalently attached tails in the organic phase. Charge regulation (CR) stabilizes the formation of ordered, molecularly close-packed brush phases, which results in highly insulating, stable DIB membranes, with contributions from specific ion-pairing effects, Debye screening, and voltage-dependent electrocompressive stresses. In the oil phase, interactions between hexadecane, a good solvent for ODMS, and the hydrophobic tails result in extended waiting times for bilayer formation compared to phospholipid DIBs, for which hexadecane is a poor solvent. Close agreement between experimental values and predictions for two key parameters, the critical membrane thickness, h c , and maximal grafted headgroup density, Γ 0 , validate an electrostatic CR model consisting of adsorption and partial neutralization of counterions at a charged interface.

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

Developing cathode infiltration processes for all-solid-state bilayer LLZO cells

To realize the bilayer architecture of lithium lanthanum zirconate (LLZO) for application in solid-state batteries (SSBs), the scaffold structure must be optimized, and effective cathode infiltration strategies must be established. In this study, we fabricate a modified bilayer LLZO using a sacrificial layer to enhance surface porosity, and systematically investigate various cathode infiltration techniques to fill the scaffold with oxide cathode active materials (CAM). Structural characterizations showed that the sacrificial layer significantly increased open surface porosity, enabling the surface of the scaffold to be filled with CAM. To further increase infiltration depth, applying vacuum or vibration was compared, with the full-depth infiltration achieved using a sonicator-based vibration. Full cells prepared using the modified bilayer LLZO and vibration-assisted technique demonstrated successful operation. This work demonstrates a practical and scalable approach for engineering bilayer LLZO structures and integrating oxide cathodes into porous scaffolds, offering a promising pathway toward high-performance solid-state batteries.

Bilayer↗
DOE OSTI2025

Emergent Above-Gap Photoluminescence in Molecularly Engineered Hybrid Bilayer Crystals

Bilayer crystals, built by stacking two-dimensional (2D) covalent monolayers, give rise to coupled excitonic states whose properties are constrained by fixed lattice symmetry and orientation. Replacing one covalent monolayer with a 2D molecular crystal––held together by non-covalent forces––overcomes this limitation, as molecular functional groups afford tunable in-plane lattice geometry, intermolecular spacing, and interlayer coupling, providing a powerful knob for exciton engineering. Here, in this study, we report four-atom-thick hybrid bilayer crystals (HBCs) synthesized by directly growing single-crystalline PDI molecular crystal atop WS 2 monolayers, which exhibit a robust photoluminescence (PL) peak 120 meV above the WS 2 optical band gap alongside a belowgap emission. Both peaks display strong polarization anisotropy—nearing unity for the above-gap emission—and maintain a perfectly linear power-law dependence up to an excitation density of ~10 7 mW/cm 2 , indicative of coexisting localized and delocalized excitonic states. Substituting PDI with a PTCDA monolayer on WS 2 fully quenches PL, demonstrating molecular control over excitonic emission. Lattice scale ab initio GW and GW-BSE calculations reveal a significantly hybridized bilayer band structure in PDI/WS 2 that supports interlayer excitonic species both above and below the WS 2 gap with strong polarization anisotropy, in excellent agreement with experiment. Our work introduces a molecule-based bilayer platform for the bottom-up design and control of excitonic phenomena in atomically thin optoelectronic and quantum materials.

2D materials↗
DOE OSTI2026

Reducing the Strain Required for Ambient‐Pressure Superconductivity in Ruddlesden‐Popper Bilayer Nickelates

ABSTRACT The discovery of high‐temperature superconductivity in pressurized bulk Ruddlesden‐Popper (RP) bilayer nickelates has prompted the conjecture that epitaxial compressive strain might mimic essential aspects of hydrostatic pressure. The realization of superconductivity in films on SrLaAlO 4 (001) (SLAO) supports this correspondence, yet it remains unclear whether the pressure–temperature phase diagram of RP bilayer nickelates can be systematically mapped (and studied at ambient pressure) as a function of epitaxial strain. To this end, experimental access near the elusive edge of the superconducting phase boundary would provide invaluable insight into the nature of the superconducting state and the ground state from which it emerges. Here we report superconducting RP bilayer nickelates grown on LaAlO 3 (001) (LAO), where the compressive strain required for ambient‐pressure superconductivity is nearly halved to −1.2%. These films exhibit a superconducting onset above 10 K and reach zero resistance at 3 K, with normal‐state transport properties differing from those of films grown on SLAO. Our comparative study shows that strain–rather than interfacial structure is the primary factor governing the superconductivity and normal‐state properties. This work offers a new opportunity to probe emergent phenomena near the superconducting phase boundary in the strain–temperature phase diagram of RP bilayer nickelates.

Tarn, Yaoju [Department of Applied Physics Stanfor↗
DOE OSTI2025

Bilayer Electron Transport Layers for High–Performance Rigid and Flexible Perovskite Solar Cells

While great progress is being made in achieving high power conversion efficiency (PCE), durability, and reliability in rigid and flexible n–i–p perovskite solar cells (PSCs), there is still room for improvement. Among myriad ways this can be achieved, one way is to improve the processing and quality of electron transport layers (ETLs) used in PSCs. To that end, here we explore the use of SnO 2 /TiO 2 bilayer ETLs in both rigid and flexible PSCs. In the case of rigid PSCs, chemical bath deposition (CBD) is used where the bilayer architecture affords the CBD of high-quality ETL, which results in PSCs with up to 25.13% PCE and operational stability T 80 (80% of initial PCE retained) of 2220 h under 1-sun continuous illumination with maximum power-point tracking. In the case of flexible PSCs, once again, the bilayer architecture allows us to fabricate high-quality ETL using spin coating, which results in PSCs with up to 22.54% PCE and excellent mechanical durability, withstanding 20 000 bending cycles with ≈92% of the initial PCE retained. Mechanisms underlying the enhanced performance and stability/durability of rigid and flexible PSCs that use SnO 2 /TiO 2 bilayer ETLs are elucidated. Furthermore, this approach could be extended to other ETL systems for PSCs for further improvements in PCE, durability, and reliability.

14 SOLAR ENERGY↗
DOE OSTI2025

Quantum Monte Carlo Approaches to Na Intercalation on Bilayer Graphene

We have performed Quantum Monte Carlo (QMC) simulations on Na-intercalated bilayer graphene to study the evolution of electronic and optical properties upon Na intercalation into hard carbon layers. The objective was to model the optimal configuration of Na intercalation into a hard carbon matrix containing graphene regions. Our study showed that Na intercalation can be energetically stabilized at large interlayer distances (over 6 Å) in both AA- and AB-stacked bilayer graphene. In the QMC results, we found a significant band gap opening at the equilibrium interlayer distance of Na-intercalated bilayer graphene, while corresponding density functional theory (DFT) results showed no gap. This difference between DFT and QMC results indicates that the gap opening induced by Na intercalation into a hard carbon is underestimated within the DFT framework. In addition, a zigzag configuration of Na atoms was found to be energetically stable at interlayer distances up to 10 Å, leading us to predict the existence of a local minimum of Na intercalation at large interlayer distance. These computation and modeling results can provide guidance on how to synthesize and optimize hard carbon with bilayer graphene regions that permit a zigzag intercalation configuration that will maximize and stabilize sodium hosting.

Binding energy↗
DOE OSTI2025

The proximity effect and critical field behavior of Re/Al bilayers

Abstract We report the perpendicular critical field H c 2 properties of disordered Re-Al bilayers via magneto-transport measurements. The bilayers consisted of a d Re = 3 nm bottom layer of Re and an upper Al layer with thickness varying between d Al = 0 − 3 nm. We find that in this range of Al thicknesses, the bilayer transition temperature T c increases with increasing Al thickness, although their monolayer counterparts have T c Re > T c Al . Furthermore, H c 2 of the bilayers has a local maximum at an Al coverage of 1.5 nm with a critical field that is 50% larger than that of the standalone 3 nm Re film. At higher Al thicknesses H c 2 drops rapidly but remains more than an order of magnitude greater that that of comparable thickness standalone Al film. Our data show that a thin, disordered Re under-layer can dramatically increase the magnetic field tolerance of the Al over-layer. This would allow one to retain the desirable chemical and metallurgical properties of Al without sacrificing high field compatibility in quantum circuits, such as topological qubit devices and superinductor circuits.

Womack, F. N. (ORCID:0009000810391507)↗
DOE OSTI2026

Improving protonic ceramic electrochemical cell performance via a dual-phase reaction-sintered bilayer electrolyte

Protonic ceramic electrochemical cells (PCCs) are promising energy conversion devices, but their fabrication remains challenging. In particular, the typical electrolytes for PCCs such as BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3−δ (7111) and BaCe 0.4 Zr 0.4 Y 0.1 Yb 0.1 O 3−δ (4411) suffer from intrinsic barium evaporation issues during high-temperature sintering. This tendency towards barium loss, combined with their highly refractory nature, leads to a tradeoff between sinterability and chemical stability. To address this tradeoff, we propose a bilayer electrolyte combining layers of 4411 and 7111 materials that is designed to enhance sinterability and conductivity through dual-phase reactive sintering. Our findings demonstrate that the bilayer structure exhibits shrinkage behavior closely matched to that of the fuel electrode substrate, with a higher shrinkage compared to a single-layer 4411 electrolyte. Utilizing this bilayer electrolyte structure, our PCCs achieve a peak power density of 637 mW∙cm −2 in fuel-cell mode and a current density of 1060 mA∙cm −2 at 1.3 V in electrolysis mode at 600 °C. Our PCCs demonstrate high Faradaic efficiency of 83% at 1.3 V and 500 °C. Hybrid distribution of relaxation times (DRT) polarization mapping further reveals that the bilayer structure reduces Ohmic and polarization resistance in both fuel-cell and electrolysis modes.

ceramic processing↗
DOE OSTI2025

Electronic structure, and magnetic and superconducting pairing tendencies of the alternating single layer–bilayer stacking nickelate La 5 ⁢Ni 3 ⁢O 11 under pressure

Nickelates have continued to surprise since their unconventional superconductivity was discovered. Recently, the layered nickelate La 5 ⁢Ni 3 ⁢O 11 with hybrid single-layer and bilayer stacking showed superconductivity under high pressure. This compound combines features of single-layer La 2 ⁢NiO 4 and bilayer La 3 ⁢Ni 2 ⁢O 7 , but its pairing mechanism remains to be understood. Motivated by this finding, here we report a comprehensive theoretical study of this system. Our density functional theory calculations reveal that the undistorted P4/mmm phase without pressure is unstable due to three distortion modes. As pressure increases, these modes are suppressed, leading to the high-symmetry P4/mmm phase without NiO 6 octahedron tilting. Moreover, the “charge transfer” between the single-layer and bilayer sublattices was observed, leading to hole doping in the single-layer blocks. Our random-phase approximation calculations indicate a leading 𝑑 𝑥 2 −𝑦 2 -wave pairing state that arises from spin-fluctuation scattering between Fermi surface states mainly originating from the single-layer blocks and additional weaker contributions from the bilayer blocks. These spin fluctuations could be detected by inelastic neutron scattering as a strong peak at 𝐪 = (𝜋,𝜋). Our findings distinguish La 5 ⁢Ni 3 ⁢O 11 from other nickelate superconductors discovered so far and the high-𝑇 𝑐 cuprates. We also discuss both similarities and differences between La 5⁢ Ni 3 ⁢O 11 and other hybrid stacking nickelates.

Zhang, Yang [Univ. of Tennessee, Knoxville, TN (Un↗
DOE OSTI2025

Terahertz Landau level spectroscopy of Dirac fermions in millimeter-scale twisted bilayer graphene

Exotic electronic physics including correlated insulating states and fractional Chern insulators have been observed in twisted bilayer graphene in a magnetic field when the Fermi velocity vanishes; however, a question remains as to the stability of these states, which is controlled by the gap to the first excited state. Free-space terahertz magneto-optics can directly probe the gap to charge excitations, which bounds the stability of electronic states, but this measurement has thus far been inaccessible due to the micron size of twisted bilayer graphene samples, while the wavelength of terahertz light is up to 1 mm. Here we leverage advances in fabrication to create twisted bilayer graphene samples over 5×5 mm in size with a uniform twist angle and study the magnetic field dependence of the cyclotron resonance by a complex Faraday rotation experiment in 𝑝-doped large angle twisted bilayer graphene. These measurements directly probe charge excitations in inter-Landau level transitions and determine the Fermi velocity as a function of twist angle.

Mead, Benjamin [University of Pennsylvania]↗
DOE OSTI2025

Terahertz Landau level spectroscopy of Dirac fermions in millimeter-scale twisted bilayer graphene

Exotic electronic physics including correlated insulating states and fractional Chern insulators have been observed in twisted bilayer graphene in a magnetic field when the Fermi velocity vanishes, however a question remains as to the stability of these states which is controlled by the gap to the first excited state. Free-space terahertz magneto-optics can directly probe the gap to charge excitations which bounds the stability of electronic states, but this measurement has thus-far been inaccessible due to the micron size of twisted bilayer graphene samples, while the wavelength of terahertz light is up to a millimeter. Here we leverage advances in fabrication to create twisted bilayer graphene samples over 5 mm x 5 mm in size with a uniform twist angle and study the magnetic field dependence of the cyclotron resonance by a complex Faraday rotation experiment in p-doped large angle twisted bilayer graphene. These measurements directly probe charge excitations in inter-Landau level transitions and determine the Fermi velocity as a function of twist angle.

36 MATERIALS SCIENCE↗