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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Design of Twisted Two-Dimensional Heterostructures and Performance Regulation Descriptor for Electrocatalytic Ammonia Production from Nitric Oxide

The electrocatalytic reduction of nitric oxide (NO) to ammonia (NH 3 ) represents an attractive alternative for valorizing waste NO streams (NORR). However, discovering efficient catalysts for NO-to-NH 3 conversion remains challenging. We have designed metal-intercalated twisted graphene-BN heterostructures, in which metal atoms act as electron-transfer bridges. The twisted configuration facilitates cross-interface charge transfer, redistributing electrons from the graphene–metal interface to the metal–BN interface and BN surface. This electronic modulation enables boron atom adjacent to the metal center in BN to serve as active sites, promoting strong chemisorption and enhanced activation of NO. After high-throughput screening of the stability and NO capture ability of various transition metal-intercalated twisted heterostructures, we have investigated systematically the NORR pathways across 30 candidates. The results show that the rBN-Ti-Gθ and rBN-V-Gθ heterostructures exhibit exceptional NO-to-NH 3 catalytic performance under optimized twisting conditions. Additionally, using sure independence screening and sparsifying operator (SISSO) for model training, we propose a descriptor and establish a relationship between the twist angle and catalytic activity. This study bridges the gap in applying twisted heterostructures to NORR electrocatalysis and provides new insights and strategies for designing high-performance NORR catalysts.

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

Hofstadter butterfly and quantum transport benchmarks in PVA-exfoliated graphene heterostructures

Polymer exposure during van der Waals heterostructure fabrication is widely regarded as compromising the integrity of the electronic system required for hosting emergent quantum physics. This assumption has persisted largely because electronic benchmarking of heterostructures from polymer-exposed graphene has remained limited to only foundational transport metrics, such as mobility and charge inhomogeneity. Here, we challenge this assumption by establishing that graphene heterostructures produced by polyvinyl alcohol (PVA)-assisted exfoliation and encapsulated in hexagonal boron nitride using elevated-temperature lamination satisfy demanding quantum transport benchmarks. Beyond exhibiting ultra-high mobility and ballistic transport, these heterostructures yield quantum scattering times comparable to the best polymer-free devices. Most demanding of all, moiré superlattices from PVA-exposed graphene exhibit Hofstadter butterfly spectra, confirming spatially uniform interlayer coupling across the device area. These results establish that PVA exposure is compatible with low-disorder electronic systems, relaxing the trade-off between scalable fabrication and low-disorder quantum transport. This study motivates further development of polymer-assisted assembly with engineered residue-removal protocols.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Interfacial Charge Transfer in Lead Sulfide/Cadmium Sulfide Quantum Dot–Monolayer Molybdenum Disulfide Heterostructures

We investigate the ultrafast interfacial charge transfer dynamics in mixed-dimensional PbS/CdS quantum dot (QD)–monolayer MoS 2 heterostructures exhibiting a type-II band alignment. These 0D–2D heterostructures were assembled using oleic acid-capped PbS/CdS QDs with systematically varied core sizes deposited onto molecular beam epitaxy-grown monolayer MoS 2 . Steady-state and time-resolved optical spectroscopies revealed pronounced bidirectional charge transfer between the 0D and 2D components, involving both electron and hole exchange across the interface. The quenching of the monolayer MoS 2 A-exciton bleach and the modifications of its decay dynamics provide direct evidence for efficient hole transfer from photoexcited MoS 2 into the PbS QD core. Concurrently, attenuation of the QD ground-state bleach and the emergence of ultrafast decay components confirmed electron transfer from photoexcited QDs to monolayer MoS 2 . Both hole and electron transfer processes are dependent on the QD core size, with smaller cores enabling faster transfer rates and higher efficiencies due to enhanced band offsets and interfacial coupling. The complementary insights gained from transient absorption and time-resolved photoluminescence measurements clarify the mechanisms governing interfacial carrier exchange and highlight the importance of both hole and electron transfer as key components in the functioning of such 0D–2D heterostructures. This study underscores the potential of 0D–2D semiconductor heterostructures for advanced optoelectronic and light-energy conversion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthesis of superconducting freestanding infinite-layer nickelate heterostructures on the millimetre scale

The development of superconductivity in infinite-layer nickelates through hole-doping relies on the controlled synthesis of Ni in a high oxidation state, followed by topotactic reduction to a very low oxidation state. So far, superconductivity has been realized only in epitaxial thin films. Here, in this work, we integrate these techniques with heterostructures that include an epitaxial soluble buffer layer, enabling the release of freestanding (Nd,Sr)NiO 2 heterostructures. The released heterostructures exhibit comparable structural and electronic properties to those of optimized thin films, with lateral dimensions ranging from millimetres to ~100 μm, depending on the degree of strain released with respect to the initial substrate. The changes in the superconducting transition temperature upon release of the heterostructure mirror those reported for variations in substrate and pressure, suggesting a common underlying response to strain in the infinite-layer nickelate superconductivity. These freestanding structures will facilitate a range of experimental studies without the constraints of substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Collective Modes in Multilayer Graphene/𝛼−RuCl 3 Heterostructures

Collective modes in multilayer graphene, such as plasmons and phonons, exhibit sensitivity to displacement fields and interlayer coupling, distinguishing them from their counterparts in single-layer graphene. Here, we engineer collective modes in charge-transfer heterostructures composed of multilayer graphene and 𝛼−RuCl 3 . In heterostructures with a single 𝛼−RuCl 3 interface, the charge transfer generates displacement fields up to 7 V/nm at the interface between 𝛼−RuCl 3 and the adjacent graphene layer—the highest value achieved through charge-transfer methods. As a result of the broken inversion symmetry, we discover enhanced nonlinear optical response and modified phonon selection rules. Conversely, we find that multilayer graphene sandwiched between two 𝛼−RuCl 3 flakes causes displacement fields to cancel. There, we achieve carrier densities as high as 8 ×10 13 cm −2 in multilayer graphene and restore the phonon selection rules to their unperturbed state. Meanwhile, we demonstrate that plasmonic properties derive from the depletion of multiple valence bands. As a result of the quasilinear band dispersion, these “Dirac multiband plasmons” are relatively unaffected by displacement fields. On the other hand, the inverted heterostructure sequence—two multilayer graphene sheets encapsulating 𝛼−RuCl 3 —activates significant alteration of the plasmons via interlayer plasmon-plasmon coupling. Hence, multilayer graphene and 𝛼−RuCl 3 heterostructures offer a gate-free platform for engineering collective modes derived from inversion symmetry and interlayer coupling.

Moore, Samuel L. [Columbia University, New York, N↗
DOE OSTI2026

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Germanium-based planar heterostructures are emerging as versatile platforms for realizing quantum devices. In particular, planar Ge/SiGe quantum wells (QWs) host hole states with exceptionally high mobility and strong, electrically tunable spin–orbit interactions, enabling full electrical control of quantum information. A key requirement for these systems is the growth of microscopic, defect-free, atomically flat Ge QW heterostructures on relaxed or reverse-graded SiGe buffer layers, as well as on commercial Ge substrates. While several physical deposition techniques have demonstrated high-quality planar Ge/SiGe QWs, a major challenge remains: minimizing defect density typically requires high growth temperatures, which are incompatible with standard CMOS process flows. Here, we present a convenient low-temperature process for realizing high-quality planar SiGe/Ge heterostructures using a combination of thermal and electron-beam evaporation. We systematically map the effects of ex-situ and in-situ substrate preparation protocols, growth temperature, and post-deposition annealing conditions, and correlate these parameters with surface roughness and defect density. We find that in-situ oxide desorption conditions and post-annealing parameters have the most pronounced impact on improving surface quality. Under optimized conditions, we achieve atomically smooth surfaces with root-mean-square roughness σrms​ ≤ 10 Å and negligible defect density. Interestingly, thermally evaporated Ge layers exhibit oriented triangular crystallites that elongate upon post-annealing in the presence of high Ge vapor pressure. These results demonstrate that this simple, low-temperature deposition approach is a viable and effective route for achieving high-quality Ge QW heterostructures, with strong potential for scalable quantum computing and sensing applications.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗
DOE OSTI2026

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Germanium-based planar heterostructures are emerging as versatile platforms for realizing quantum devices. In particular, planar Ge/SiGe quantum wells (QWs) host hole states with exceptionally high mobility and strong, electrically tunable spin–orbit interactions, enabling full electrical control of quantum information. A key requirement for these systems is the growth of microscopic, defect-free, atomically flat Ge QW heterostructures on relaxed or reverse-graded SiGe buffer layers, as well as on commercial Ge substrates. While several physical deposition techniques have demonstrated high-quality planar Ge/SiGe QWs, a major challenge remains: minimizing defect density typically requires high growth temperatures, which are incompatible with standard CMOS process flows. Here, we present a convenient low-temperature process for realizing high-quality planar SiGe/Ge heterostructures using a combination of thermal and electron-beam evaporation. We systematically map the effects of ex-situ and in-situ substrate preparation protocols, growth temperature, and post-deposition annealing conditions, and correlate these parameters with surface roughness and defect density. We find that in-situ oxide desorption conditions and post-annealing parameters have the most pronounced impact on improving surface quality. Under optimized conditions, we achieve atomically smooth surfaces with root-mean-square roughness σrms​ ≤ 10 Å and negligible defect density. Interestingly, thermally evaporated Ge layers exhibit oriented triangular crystallites that elongate upon post-annealing in the presence of high Ge vapor pressure. These results demonstrate that this simple, low-temperature deposition approach is a viable and effective route for achieving high-quality Ge QW heterostructures, with strong potential for scalable quantum computing and sensing applications.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗
DOE OSTI2026

Heterogeneous Integration of Flipped Oxide Heterostructure Membranes for Nanoelectronics

Freestanding complex oxide membranes enable the release and transfer of epitaxial films, offering new design freedoms for next‐generation electronics. While the LaAlO 3 /SrTiO 3 (LAO/STO) heterostructure exhibits remarkable tunable conductivity at its interface, the active interface remains buried beneath the substrate, limiting access to this functionality. Here, we demonstrate how the LAO/STO heterostructure, in membrane form, can be flipped and precisely positioned on silicon and other platforms using polymer‐free micromanipulation. The transferred membranes preserve atomically smooth surfaces, high crystallinity, and key electronic properties. Through the 44‐nm insulating STO layer, ultra‐low‐voltage electron‐beam lithography (ULV‐EBL) writes conductive nanostructures at the now‐accessible STO/LAO interface, offering the potential to function as programmable local gates that modulate charge carriers in the underlying silicon. The platform establishes a general strategy for integrating complex oxide heterostructures with semiconductors, quantum materials, and flexible substrates, enabling new architectures for reprogrammable nanoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High‐Rate Polymeric Redox in MXene‐Based Superlattice‐Like Heterostructure for Ammonium Ion Storage

Abstract Achieving both high redox activity and rapid ion transport is a critical and pervasive challenge in electrochemical energy storage applications. This challenge is significantly magnified when using large‐sized charge carriers, such as the sustainable ammonium ion (NH 4 + ). A self‐assembled MXene/n‐type conjugated polyelectrolyte (CPE) superlattice‐like heterostructure that enables redox‐active, fast, and reversible ammonium storage is reported. The superlattice‐like structure persists as the CPE:MXene ratio increases, accompanied by a linear increase in the interlayer spacing of MXene flakes and a greater overlap of CPEs. Concurrently, the redox activity per unit of CPE unexpectedly intensifies, a phenomenon that can be explained by the enhanced de‐solvation of ammonium due to the increased volume of 3 Å‐sized pores, as indicated by molecular dynamic simulations. At the maximum CPE mass loading (MXene:CPE ratio = 2:1), the heterostructure demonstrates the strongest polymeric redox activity with a high ammonium storage capacity of 126.1 C g −1 and a superior rate capability at 10 A g −1 . This work unveils an effective strategy for designing tunable superlattice‐like heterostructures to enhance redox activity and achieve rapid charge transfer for ions beyond lithium.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantifying Twist Angles in Cuprate Heterostructures with Anisotropic Raman Signatures

Artificially engineered twisted van der Waals (vdW) heterostructures have unlocked new pathways for exploring emergent quantum phenomena and strongly correlated electronic states. Many of these phenomena are highly sensitive to the twist angle, which can be deliberately tuned to tailor the interlayer interactions. This makes the twist angle a critical tunable parameter, emphasizing the need for precise control and accurate characterization during device fabrication. In particular, twisted cuprate heterostructures based on Bi 2 Sr 2 CaCu 2 O 8 + x (BSCCO) have demonstrated angle-dependent superconducting properties, positioning the twist angle as a key tunable parameter. However, the twisted interface is highly unstable under ambient conditions and vulnerable to damage from conventional characterization tools such as electron microscopy or scanning probe techniques. In this work, a fully non-invasive, polarization-resolved Raman spectroscopy approach is introduced for determining twist angles in artificially stacked BSCCO heterostructures. By analyzing twist-dependent anisotropic vibrational Raman modes, particularly utilizing the out-of-plane A 1g vibrational mode of Bi/Sr at ≈116 cm −1 , clear optical fingerprints of the rotational misalignment between cuprate layers are identified. The high-resolution confocal Raman setup, equipped with polarization control and RayShield filtering down to 10 cm −1 , allows for reliable and reproducible measurements without compromising the material's structural integrity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Epitaxial aluminum layer on antimonide heterostructures for exploring Josephson junction effects

In this study, we present results of our recent work of epitaxially-grown aluminum (epi-Al) on antimonide heterostructures, where the epi-Al thin film is grown at either room temperature or below zero °C. A sharp superconducting transition at T ∼ 1.3 K is observed in these epi-Al films. We further show that supercurrent states are realized in Josephson junctions fabricated in the epi-Al/antimonide heterostructures with mobility μ ∼ 1.0 × 10 6 cm 2 /Vs. These results clearly demonstrate we have achieved growing high-quality epi-Al/antimonide heterostructures, a promising platform for the exploration of Josephson junction effects for quantum information science and microelectronics applications.

Antimonide heterostructures↗
DOE OSTI2025

Sensitized Near-Infrared Emission of SiGe Nanocrystals via Heterostructuring with Quasi Two-Dimensional Perovskite

The near-infrared (NIR) emission of silicon–germanium alloy nanocrystals (SiGe NCs) was sensitized by heterostructuring with a quasi two-dimensional (Q-2D) perovskite (CsPbBr 3 blended with butylammonium bromide (BABr)). Colloidal SiGe NCs were synthesized by using a nonthermal plasma method with chloride precursors. As-synthesized SiGe NCs showed no detectable photoluminescence (PL). Embedding the SiGe NCs within the perovskite matrix via spin coating led to a heterostructure exhibiting dual emissions: green emission at 520 nm from the perovskite and NIR emission at 1035 nm from the SiGe NCs. Time-integrated and resolved PL measurements and transient absorption spectroscopy revealed energy transfer from the perovskite to the SiGe NCs, which sensitized the NIR emission from the SiGe NCs and quenched the green PL for the perovskite. These results demonstrate that Ge alloying can effectively tune the bandgap of Si NCs and highlight the feasibility of heterostructuring perovskites and photoluminescent NCs to enhance or activate their PL. In conclusion, this approach broadens their potential applications in the NIR region.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unraveling the Formation Mechanisms of Highly Oriented Tin Perovskite with a 3D-over-2D Heterostructure

Tin-based perovskites (TinPVKs) have become the most promising candidates for lead-free perovskite solar cells, owing to its low toxicity and improved photovoltaic performance. However, due to the absence of 4f shell, TinPVKs suffer from uncontrolled crystallization, limiting the power conversion efficiency (PCE) of tin perovskite solar cells (TinPSCs). Here, we systematically study the ligand regulated crystallization process of TinPVK. We find that with elongated spin time, TinPVK crystals undergo reorientation and lateral growth. 3D α-phase FASnI3 and 2D (n = 2) and 2D (n = 1) phases emerge sequentially to form a “3D-over-2D” heterostructure via a proposed “diffusion-propagation” mechanism. TinPSCs exhibit improved open circuit voltage (V OC ) due to favorable energy level alignment of the 3D-over-2D heterostructure, with a champion PCE value of 13.07% and T 80 value of over 1200 h. Furthermore, this work provides mechanistic insights on controlled crystallization and heterostructure formation of TinPVKs, paving the way toward high-efficiency TinPSCs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

A-Cation-Dependent Structure–Optical Property Relationships of Halide Perovskite Heterostructures with Complex Interfaces

Halide perovskite heterostructures offer promising interfacial interactions for energy conversion, yet challenges in synthesizing structurally well-defined systems limit detailed investigations into structure–property relationships. In this article, we report the synthesis of compositionally controlled 3D/3D and 3D/2D halide perovskite heterostructures using evaporation crystallization-polymer pen lithography (EC-PPL) and a single-particle analysis of their properties. By systematically varying A-site cation combinations and crystal dimensions, we show that heterointerfaces induce local lattice distortions that modulate vibrational dynamics and electron-phonon coupling. These interfacial effects result in significantly extended carrier lifetimes compared to compositionally similar pure phases. Raman spectroscopy, temperature-dependent photoluminescence, and power-dependent emission analysis reveal that localized structural modulations at the interface govern exciton-phonon interactions. These effects are magnified in smaller crystals due to increased interfacial contributions. Our findings highlight the critical role of interface-driven lattice control in tuning the optoelectronic properties of halide perovskites and provide design principles for engineering heterostructures in next-generation optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Sputtered ferroelectric aluminum scandium boron nitride (Al 1−x−y B x Sc y N)/ n -GaN heterostructures

This work demonstrates ferroelectric switching in magnetron sputtered Al 1−x−y B x Sc y N/ n -GaN heterostructures. Using high power impulse magnetron sputtering, a silicon doped n -GaN bottom electrode with an electron concentration of 6.0 × 10 19 cm −3 is grown on c-plane sapphire. Al 1−x−y B x Sc y N films are prepared on the GaN surface with Al:B:Sc ratios that produce tensile, lattice matched, or compressive epitaxial strains. X-ray diffraction shows that lattice matched and compressively strained Al 1−x−y B x Sc y N compositions are pseudomorphic, while partial relaxation is observed for tensilely strained Al 1−x−y B x Sc y N/ n -GaN heterostructures. Electrically, the Al 1−x−y B x Sc y N/ n -GaN stacks show robust hysteresis; the P–E loops are fully saturated with both lattice matched and compressively strained Al 1−x−y B x Sc y N compositions exhibiting remanent polarization values of 135 μC/cm 2 . For comparison, Al 1−x−y B x Sc y N films are also prepared on metal organic chemical vapor deposition and single crystal GaN substrates to extend strain and morphology trends to more common substrate types. This report validates that sputter deposition is a feasible technique for fabricating strain-tunable ferroelectric III–N heterostructures with high crystalline fidelity and smooth surface morphologies.

42 ENGINEERING↗
DOE OSTI2025

Type-I and type-II interfaces in a MoSe 2 /WS 2 van der Waals heterostructure

We report experimental evidence that MoSe 2 and WS 2 allow the formation of type-I and type-II interfaces, according to the thickness of the former. Heterostructure samples are obtained by stacking a monolayer WS 2 flake on top of a MoSe 2 flake that contains regions of thickness from one to four layers. Photoluminescence spectroscopy and transient absorption measurements reveal a type-II interface in the regions of monolayer MoSe 2 in contact with monolayer WS 2 . In other regions of the heterostructure formed by multilayer MoSe 2 and monolayer WS 2 , features of type-I interface are observed, including the absence of charge transfer and dominance of intralayer excitons in MoSe 2 . Furthermore, the coexistence of type-I and type-II interfaces in a single heterostructure offers opportunities to design sophisticated two-dimensional materials with finely controlled photocarrier behaviors.

2D materials↗
DOE OSTI2025

Anion Vacancies Coupling with Heterostructures Enable Advanced Aerogel Cathode for Ultrafast Aqueous Zinc‐Ion Storage

As a potential cathode material, manganese-based sulfide has recently attracted increasing interest due to its many advantages in aqueous zinc-ion storage. Unfortunately, some challenges such as sluggish kinetics, unstable structure, and controversial phase transition mechanism during the energy storage process hinder its practical application. Herein, inspired by density functional theory (DFT) calculations, a novel 3D sulfur vacancy-rich and heterostructured MnS/MXene aerogel is designed, and used as a cathode for aqueous Zn-ion batteries/hybrid capacitors (ZIBs/ZICs) for the first time. Thanks to the synergistic modification strategy of sulfur vacancies and heterostructures, the as-constructed MnS/MXene//Zn ZIBs exhibit significantly enhanced electrochemical properties, especially outstanding rate capability and cyclic stability. More encouragingly, the as-assembled MnS/MXene//porous carbon (PC) ZICs exhibit an ultrahigh energy density, a high power density, and a splendid cycling lifespan. Most notably, systematic kinetic analyses, ex situ characterizations, and DFT calculations illustrate that MnS/MXene first irreversibly converts into MnO x @ZnMnO 3 /MXene, and then undergoes a reversible conversion from MnO x @ZnMnO 3 /MXene to MnOOH@ZnMn 2 O 4 /MXene, accompanied by the co-insertion/extraction of H + and Zn 2+ . Further, the synergistic modification strategy of sulfur vacancies and heterostructures and the thorough mechanistic study proposed in this work offer valuable guidance for designing and exploiting high-performance cathodes in aqueous zinc-based energy storage devices.

25 ENERGY STORAGE↗
DOE OSTI2025

Spin Frustration and Unconventional Surface Spin Canting State in Van der Waals Ferromagnet/Antiferromagnet Heterostructures

Atomically flat surfaces of van der Waals (vdW) materials pave an avenue for addressing a long-standing fundamental issue of how a compensated antiferromagnet (AFM) surface frustrates a ferromagnetic (FM) overlayer in FM/AFM heterostructures. We investigate Fe5GeTe2/NiPS3 vdW heterostructures by characterizing AFM and FM spins separately. We find that in-plane zig-zag AFM NiPS3 develops three equivalent AFM domains, which are robust against external magnetic field and magnetic coupling with Fe5GeTe2. Moreover, evidence is provided of in-plane-AFM-induced perpendicular magnetic anisotropy (PMA) in adjacent Fe5GeTe2, and an unconventional out-of-plane surface spin canting state with the Fe5GeTe2 spins spatially turn from out-of-plane direction near the interface to in-plane direction away from the interface in Fe5GeTe2/NiPS3. The out-of-plane surface spin canting is a unique property of spin frustration in vdW magnetic heterostructures.

Wang, Tianye↗