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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A 2D/3D Heterostructure Perovskite Solar Cell with a Phase‐Pure and Pristine 2D Layer

Abstract Interface engineering plays a critical role in advancing the performance of perovskite solar cells. As such, 2D/3D perovskite heterostructures are of particular interest due to their optoelectrical properties and their further potential improvements. However, for conventional solution‐processed 2D perovskites grown on an underlying 3D perovskite, the reaction stoichiometry is normally unbalanced with excess precursors. Moreover, the formed 2D perovskite is impure, leading to unfavorable energy band alignment at the interface. Here a simple method is presented that solves both issues simultaneously. The 2D formation reaction is taken first to completion, fully consuming excess PbI 2 . Then, isopropanol is utilized to remove excess organic ligands, control the 2D perovskite thickness, and obtain a phase‐pure, n = 2, 2D perovskite. The outcome is a pristine (without residual 2D precursors) and phase‐pure 2D perovskite heterostructure with improved surface passivation and charge carrier extraction compared to the conventional solution process. PSCs incorporating this treatment demonstrate a notable improvement in both stability and power conversion efficiency, with negligible hysteresis, compared to the conventional process.

14 SOLAR ENERGY↗
DOE OSTI2025

Robust Oxygen‐Vacancy‐Engineered Co(OH) 2 /Cu Heterostructures Boost Nitrate Electroreduction to Ammonia beyond 2 A cm −2

Electrocatalytic nitrate reduction reaction (NO 3 RR) presents a sustainable paradigm for green NH 3 synthesis and NO 3 − wastewater valorization. However, overcoming sluggish NO 3 RR kinetics under industrial-current operation persists as a critical challenge. Herein, robust oxygen vacancy-enriched heterostructures (O v -Co(OH) 2 /Cu) are engineered through in situ electrochemical reconstruction. By coupling Cu-mediated NO 3 − -to-NO 2 − conversion with O v -Co(OH) 2 -accelerated NO 2 − -to-NH 3 transformation, this heterostructured system delivers an unprecedented NH 3 yield rate of 167.8 mg h −1 cm −2 and 97.7% Faradaic efficiency at >2 A cm −2 , while maintaining exceptional current tolerance over 25 h. Operando spectroscopic characterizations and theoretical calculations reveal that the introduction of O v in Co(OH) 2 synergistically accelerates water dissociation to ensure continuous hydrogen supply and optimizes *NOOH adsorption, reducing the energy barrier for the rate-limiting step (*NO 2 to *NOOH). To demonstrate practical viability, a membrane-electrode-assembly electrolyzer integrating NO 3 RR with glycerol oxidation reaction achieves highly effective co-production of NH 3 and formate alongside wastewater treatment. In conclusion, this work offers new insights into the rational design of electrocatalysts through in situ reconstruction-induced vacancy engineering for scalable and practical NO 3 RR applications.

ammonia synthesis↗
DOE OSTI2024

Mono-/Bimetallic Doped and Heterostructure Engineering for Electrochemical Energy Applications

Designing efficient materials is crucial to meeting specific requirements in various electrochemical energy applications. Mono-/bimetallic doped and heterostructure engineering have attracted considerable research interest due to their unique functionalities and potential for electrochemical energy conversion and storage. However, addressing material imperfections such as low conductivity and poor active sites requires a strategic approach to design. This review explores the latest advancements in materials modified by mono-/bimetallic doped and heterojunction strategies for electrochemical energy applications. It can be subdivided into three key points: (i) the regulatory mechanisms of metal doping and heterostructure engineering for materials; (ii) the preparation methods of materials with various engineering strategies; and (iii) the synergistic effects of two engineering approaches, further highlighting their applications in supercapacitors, alkaline ion batteries, and electrocatalysis. Finally, the review concludes with perspectives and recommendations for further research to advance these technologies.

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

Magnetism at the interface of MoSe 2 /V 2 O 5 heterostructures

In this study, we report the existence of magnetism in a heterostructure made up of an MoSe 2 transition metal dichalcogenide monolayer and a V 2 O 5 substrate. Using density functional theory simulations, we find that ferromagnetic ordering can be found in the MoSe 2 /V 2 O 5 heterostructure even though the individual components are nonmagnetic. The role of van der Waals interactions is examined.

2D magnet↗
DOE OSTI2025

Long-Lived Charge-Transfer Excitons in a Graphene–PTCDI–TiOPc Trilayer Heterostructure

Excitation transfer across the interfaces between graphene, perylenetetracarboxylic diimide (PTCDI), and titanyl phthalocyanine (TiOPc) was studied by using transient absorption and photoluminescence spectroscopy. Both photoluminescence quenching and transient absorption measurements confirm the presence of a type-II interface between PTCDI and TiOPc. While the graphene/PTCDI interface is expected to exhibit type-I behavior, transient absorption measurements indicate that only electrons transfer from PTCDI to graphene, with no evidence of hole transfer. Density functional theory calculations reveal significant ground-state electron transfer from graphene to PTCDI, resulting in band bending that prevents excited holes from transferring from PTCDI to graphene. This feature is exploited in a trilayer heterostructure of graphene/PTCDI/TiOPc, where the spatial separation of photoexcited electrons and holes in graphene and TiOPc, respectively, leads to the formation of long-lived photoexcitations with a lifetime of approximately 500 ps. Furthermore, spatially resolved transient absorption measurements reveal the immobile nature of these excitations, confirming that they are charge-transfer excitons rather than free electrons and holes. Furthermore, these results provide valuable insights into the complex interlayer photoexcitation transfer properties and demonstrate precise control over the layer population and the recombination lifetime of photocarriers in such hybrid heterostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Anomalous Interlayer Exciton Diffusion in WS 2 /WSe 2 Moiré Heterostructure

Stacking van der Waals crystals allows for the on-demand creation of a periodic potential landscape to tailor the transport of quasiparticle excitations. We investigate the diffusion of photoexcited electron-hole pairs, or excitons, at the interface of WS 2 /WSe 2 van der Waals heterostructure over a wide range of temperatures. We observe the appearance of distinct interlayer excitons for parallel and antiparallel stacking and track their diffusion through spatially and temporally resolved photoluminescence spectroscopy from 30 to 250 K. While the measured exciton diffusivity decreases with temperature, it surprisingly plateaus below 90 K. Our observations cannot be explained by classical models like hopping in the moiré potential. A combination of ab initio theory and molecular dynamics simulations suggests that low-energy phonons arising from the mismatched lattices of moiré heterostructures, also known as phasons, play a key role in describing and understanding this anomalous behavior of exciton diffusion. Our observations indicate that the moiré potential landscape is dynamic down to very low temperatures and that the phason modes can enable efficient transport of energy in the form of excitons.

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

Tailoring MoS 2 for Small-Molecule Electroreduction: The Role of Metal Doping and Heterostructures

The electrification of chemical transformations central to sustainable fuel production and waste valorization, such as overall water splitting (OWS), hydrogen evolution reaction (HER), and electrochemical reduction of CO 2 (CO 2 R), presents a powerful opportunity to advance carbon-neutral energy technologies. Transition metal dichalcogenides (TMDs), particularly MoS 2 , have emerged as promising electrocatalyst candidates, owing to their abundance, tunable active sites, and defect-rich structures. This review highlights recent progress in leveraging metal doping and heterostructure engineering of MoS 2 to enhance the electrocatalytic activity and selectivity. By compiling insights from experimental studies and density functional theory (DFT) predictions, we examine how defect creation, electronic structure modification, and interface design contribute to improved charge transport and catalytic efficiency. Particular emphasis is placed on rational design principles, synthetic strategies, and operando characterization methods that provide a pathway to understanding and optimizing MoS 2 -based materials. We also discuss the challenges of stability, mechanistic ambiguity, and scaling while outlining opportunities to bridge theory and experiment. Collectively, this review underscores how defect and heterostructure engineering of MoS 2 can accelerate the development of efficient, sustainable electrocatalysts for both fuel generation and waste-to-value generation.

CO2 reduction↗
DOE OSTI2025

Ultrafast low-temperature metal–insulator interface phonon dynamics and heat transport in a Pt/Gd 3 Fe 5 O 12 heterostructure

Interfacial thermal and acoustic phenomena have an important role in quantum science and technology, including in spintronic and spincaloritronic materials and devices. Simultaneous measurements of the low-temperature thermal and acoustic properties of a metal/insulator heterostructure reveal distinct dynamics in the characteristic phonon frequency ranges of acoustic and thermal transport. The measurements probed a heterostructure consisting of a thin film of Pt on the ferrimagnetic insulator gadolinium iron garnet (Gd 3 Fe 5 O 12 , GdIG) grown epitaxially on a gadolinium gallium garnet substrate. Ultrafast structural dynamics within the Pt layer were tracked using time-resolved ultrafast x-ray diffraction and analyzed to probe interfacial acoustic and thermal properties. The rapid heating of the Pt layer by a 400 nm wavelength femtosecond-duration optical pulse produced transient structural changes that provided the stimulus for these measurements. Rapid heating produced a broadband acoustic pulse that was partially reflected by the Pt/GdIG interface. Temporal frequencies up to 740 GHz, corresponding to angular frequencies of several THz, were detected in a wavelet analysis of the acoustic oscillations of the strain in the Pt layer. The structural results were analyzed to determine (i) the acoustic damping coefficient and phonon mean free path in Pt at frequencies of hundreds of GHz and (ii) the Grüneisen anharmonicity parameter. The thermal conductance of the Pt/GdIG interface was tracked using the slower, tens-of-picosecond-scale, dynamics of the initial cooling of the heated Pt layer. Analysis using a model based on the Boltzmann transport equation shows that the phonon transmission is lower at the phonon frequencies relevant to thermal transport than for subterahertz regime acoustics.

Acoustic phenomena↗
DOE OSTI2024

Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces

Epitaxial lattice matching is an important condition for the formation of coherent interfaces with low defect densities. However, lattice-matched substrates with the same crystal structure as the active layer are often not available, suggesting opportunities for utilizing heterostructural interfaces. For example, at high Al contents that are interesting for ultrawide-gap applications in power electronics, Al x ⁢Ga 1-x ⁢N semiconductor alloys in the (0001) orientation of the wurtzite (wz) structure become lattice-matched to (111)-oriented rocksalt (rs) Ta⁢C substrates. To predict the expected interface atomic structures under different synthesis conditions, we perform high-throughput density-functional-theory calculations, using an algorithm for systematic sampling of the possible stacking sequences of the atomic layers on the in-plane hexagonal lattice. The approach considers octahedral, tetrahedral, and prismatic coordination motifs, and is generally applicable for the modeling of commensurate rs/wz heterostructural interfaces. Our results provide guidance for synthesis control of substrate-film bonding and the polarity of ultrawide-gap Al x⁢ Ga 1-x⁢ N alloys on Ta⁢C substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Terrace‐Edge‐Induced Domain Nucleation in Room‐Temperature 2D Magnetic Van Der Waals Heterostructures

Abstract Terrace‐edges, which are step‐like height discontinuities formed during layer stacking or exfoliation, can locally modify magnetic characteristics. Magnetic domain behavior and its structural dependence in a 2D van der Waals (vdW) heterostructure composed of two distinct room‐temperature ferromagnets: Fe 3 GaTe 2 , an intrinsic vdW ferromagnet, and vanadium‐doped WSe 2 , a transition metal dichalcogenide exhibiting defect‐induced magnetism, is investigated. Using magnetic transmission X‐ray microscopy, the formation and annihilation of magnetic domains are directly observed and it is found that domains preferentially form at terrace‐edges of the heterostructure. Micromagnetic simulations reveal that in‐plane magnetization tilting near the terrace‐edge results in a localized maximum in total magnetic energy that promotes domain formation. The findings highlight the significant role of structural edge features and interfacial magnetic interactions in determining domain formation in hybrid 2D vdW magnetic systems, offering a new route to spatially controlled magnetization at room temperature.

Lee, Jieun↗
DOE OSTI2025

Defect Generation and Evolution in Irradiated Epitaxial Films and Heterostructures of Fe 3 O 4 and Cr 2 O 3

Abstract The functionality of nuclear structural materials, sensors, and microelectronics in harsh environments such as radiation relies on understanding defect generation and evolution processes in oxide layers. The initial radiation response of epitaxial thin films of Fe 3 O 4 (111), Cr 2 O 3 (0001), and Fe 3 O 4 (111)/Cr 2 O 3 (0001) heterostructures deposited on Al 2 O 3 (0001) by oxygen‐assisted molecular beam epitaxy and irradiated with 200 keV He + is characterized. X‐ray diffraction and X‐ray absorption near edge spectroscopy showed that the Cr 2 O 3 layers underwent significant lattice expansion and disordering under irradiation, whereas the Fe 3 O 4 layers do not exhibit noticeable changes. In contrast, positron annihilation spectroscopy revealed an evolution of cation vacancy point defects in the Fe 3 O 4 layers into larger vacancy clusters with increasing irradiation, while the cation vacancies in Cr 2 O 3 remained primarily as single vacancies and small clusters. The results suggest that the Fe 3 O 4 lattice can utilize the free volume of the larger vacancy clusters to relax but the small vacancies in the Cr 2 O 3 lattice do not facilitate relaxation. Comparing defect concentrations in the single layer films versus the heterostructure suggests that point defects may cross the interface from Fe 3 O 4 into Cr 2 O 3 . Together, these results enhance the understanding of the initial defect evolution mechanisms in oxide layers in harsh irradiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetically Tunable Polariton Cavities in van der Waals Heterostructures

Nanophotonic cavities are the foundation for a broad spectrum of applications, including quantum sensing, on-chip communication, and cavity quantum electrodynamics. In van der Waals (vdW) materials, these cavities can harness polaritons, which are quasiparticles emerging from photon interactions with excitons, plasmons, or phonons that are confined in microscopic sample flakes. Hybrid phonon–plasmon cavities leverage the long lifetimes of phonons and good tunability of plasmons, but their reconfigurability remains fundamentally limited. Here, in this work, we introduce a magnetic-field-tuning mechanism for polaritonic cavities in a vdW heterostructure. Specifically, we demonstrate that the primary Landau transition in magnetized charge-neutral graphene can be harvested for controlling polaritonic cavity modes in a graphene-based phononic heterostructure. Additionally, we predict a magnetic-field-induced topological transition in the polariton isofrequency contour, causing a nontrivial cavity mode profile redistribution. Our study underscores the versatility of Landau-based nanophotonic cavities, offering new paradigms for the design and manipulation of light–matter interactions at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidating the Role of InGaAs and InAlAs Buffers on Carrier Dynamics of Tensile-Strained Ge Double Heterostructures

Extensive research efforts of strained germanium (Ge) are currently underway due to its unique properties, namely, (i) possibility of band gap and strain engineering to achieve a direct band gap, thus exhibiting superior radiative properties, and (ii) higher electron and hole mobilities than Si for upcoming technology nodes. Realizing lasing structures is vital to leveraging the benefits of tensile-strained Ge (ε-Ge). Here, we use a combination of different analytical tools to elucidate the effect of the underlying InGaAs/InAlAs and InGaAs overlaying heterostructures on the material quality and strain state of ε-Ge grown by molecular beam epitaxy. Using X-ray analysis, we show the constancy of tensile strain in sub-50 nm ε-Ge in a quantum-well (QW) heterostructure. Further, effective carrier lifetime using photoconductive decay as a function of buffer type exhibited a high (low) defect-limited carrier lifetime of ~68 ns (~13 ns) in 0.61% (0.66%) ε-Ge grown on an InGaAs (InAlAs) buffer. These results correspond well with the measured surface roughness of 1.289 nm (6.303 nm), consistent with the surface effect of the ε-Ge/III–V heterointerface. Furthermore, a reasonably high effective lifetime of ~78 ns is demonstrated in a QW of ~30 nm 1.6% ε-Ge, a moderate reduction from ~99 ns in uncapped ε-Ge, alluding to the surface effect of the overlying heterointerface. Thus, the above results highlight the prime quality of ε-Ge that can be achieved via III–V heteroepitaxy and paves a path for integrated Ge photonics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Non-Altermagnetic Origin of Exchange Bias Behaviors in Incoherent RuO 2 /Fe Bilayer Heterostructures

Initially identified as a promising altermagnetic (AM) candidate, rutile RuO 2 has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin films. For example, despite observations of a bulk nonmagnetic state using density functional theory, neutron scattering, and muon spin resonance measurements, patterned RuO 2 Hall bars and film heterostructures display magnetotransport signatures of magnetic ordering. Among the characteristics routinely cited as evidence for AM is the observation of exchange bias (EB) in an intimately contacted Fe-based ferromagnetic (FM) layer, which can arise due to interfacial coupling with a compensated antiferromagnet. Here, within this work, the origins of this EB coupling in Ru-capped RuO 2 /Fe bilayers are investigated using polarized neutron diffraction, polarized neutron reflectometry, cross-sectional transmission electron microscopy, and super conducting quantum interference device measurements. These experiments reveal that the EB behavior is driven by the formation of an iron oxide interlayer containing Fe 3 O 4 that undergoes a magnetic transition and pins interfacial moments within Fe at low temperature. These findings are confirmed by comparable measurements of Ni-based heterostructures, which do not display EB coupling, as well as magnetometry of additional Fe/Ru bilayers that display oxide-driven EB coupling despite the absence of the epitaxial RuO 2 layer. While these results do not directly refute the possibility of AM ordering in RuO 2 thin films, they reveal that EB, and related magnetotransport phenomena, cannot alone be considered evidence of this characteristic in the rutile structure due to interfacial chemical disorder.

RuO2↗
DOE OSTI2024

Tunable Localized Charge Transfer Excitons in Nanoplatelet–2D Chalcogenide van der Waals Heterostructures

Observation of interlayer, charge transfer (CT) excitons in van der Waals heterostructures (vdWHs) based on 2D–2D systems has been well investigated. While conceptually interesting, these charge transfer excitons are highly delocalized and spatially localizing them requires twisting layers at very specific angles. This issue of localizing the CT excitons can be overcome via making nanoplate–2D material heterostructures (N2DHs) where one of the components is a spatially quantum confined medium. Here, we demonstrate the formation of CT excitons in a mixed dimensional system comprising MoSe 2 and WSe 2 monolayers and CdSe/CdS-based core/shell nanoplates (NPLs). Spectral signatures of CT excitons in our N2DHs were resolved locally at the 2D/single-NPL heterointerface using tip-enhanced photoluminescence (TEPL) at room temperature. By varying both the 2D material and the shell thickness of the NPLs and applying an out-of-plane electric field, the exciton resonance energy was tuned by up to 100 meV. Finally, our finding is a significant step toward the realization of highly tunable N2DH-based next-generation photonic devices.

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

Proximity Magnetism in Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 /MnTe Natural Heterostructures

Magnetic topological insulators and their heterostructures provide significant opportunities to couple band topology with a nontrivial spin configuration for enhanced spintronic device performance, as well as designing magnetoelectric systems and functionalities. We find that Mn interdiffusion from MnTe when interfaced with (Bi,Sb) 2 Te 3 stabilizes as self-organized Mn(Bi,Sb) 2 Te 4 septuple lamellae among alternating (Bi,Sb) 2 Te 3 quintuple layers, as observed using scanning transmission electron microscopy and depth-sensitive polarized neutron reflectometry. We further demonstrate a valuable combination of magnetic and topological orders in these naturally formed Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 heterostructures, which are exchange-coupled with MnTe. Magnetotransport experiments and quantum magnetism simulations reveal that, above its own Néel temperature T N ∼ 20 K, Mn(Bi,Sb) 2 Te 4 mediates the exchange field leading to an anomalous Hall effect at the (Bi,Sb) 2 Te 3 /MnTe interface, with an enhanced interfacial T N exceeding 200 K, approaching that of the bulk MnTe. This magnetic interface, in turn, allows a robust and deterministic spin–orbit torque switching without an external magnetic field at a low critical current density of 3 × 10 5 A cm –2 . The antiferromagnetically coupled architecture of Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 /MnTe, featuring magnetic and topological proximity effects across a chalcogenide backbone, is rich in fundamental interface physics and holds the potential for practical applications in spintronics.

magnetic topological insulator↗
DOE OSTI2026

Electrospun Ti–Zr Oxide Heterostructures Enable Strongly Anchored Ultralow-Ir Anodes for Durable Acidic Oxygen Evolution

Proton-exchange-membrane water electrolysis (PEMWE) requires acidic oxygen-evolution-reaction (OER) anodes that combine high activity, high durability, and low Ir loading. Here, we report a Ti-Zr composite electrospun oxide (ESO) nanorod support that enables ultralow-Ir anodes for high-performance PEMWE. Zr-containing Ti oxide heterostructures stabilize anatase-rich TiO2, tune the local oxygen-coordination environment, and strengthen interfacial anchoring of IrOx under acidic anodic conditions. The electrospun nanorod network further creates an open, mechanically coherent catalyst layer that improves Ir utilization, ionomer penetration, and mass transport. At an anode loading of 0.2 mgIr cm-2, the optimized Ir/TiZr20-ESO anode delivers a PEMWE mass activity of 0.99 A mgIr-1 at 1.45 V, 28.3 and 43.0 times higher than commercial Ir black and commercial IrO2/TiO2, respectively. The same anode reaches 3.0 and 4.0 A cm-2 at 1.75 and 1.83 V, respectively, and sustains 2000 h operation at 2.0 A cm-2. Also, accelerated stress tests up to 525 hours over 31,500 cycles confirm promising long-term durability, with an insignificant performance decay of 0.4 μV per cycle. Density functional theory indicates that the Ti-Zr oxide heterostructure suppresses Ti demetallation and strengthens IrO2 interfacial binding, rationalizing the improved high-current-density stability.

25 ENERGY STORAGE↗
DOE OSTI2024

3D oxygen vacancy distribution and defect-property relations in an oxide heterostructure

Oxide heterostructures exhibit a vast variety of unique physical properties. Examples are unconventional superconductivity in layered nickelates and topological polar order in (PbTiO 3 ) n /(SrTiO 3 ) n superlattices. Although it is clear that variations in oxygen content are crucial for the electronic correlation phenomena in oxides, it remains a major challenge to quantify their impact. Here, we measure the chemical composition in multiferroic (LuFeO 3 ) 9 /(LuFe 2 O 4 ) 1 superlattices, mapping correlations between the distribution of oxygen vacancies and the electric and magnetic properties. Using atom probe tomography, we observe oxygen vacancies arranging in a layered three-dimensional structure with a local density on the order of 10 14 cm -2 , congruent with the formula-unit-thick ferrimagnetic LuFe 2 O 4 layers. The vacancy order is promoted by the locally reduced formation energy and plays a key role in stabilizing the ferroelectric domains and ferrimagnetism in the LuFeO 3 and LuFe 2 O 4 layers, respectively. The results demonstrate pronounced interactions between oxygen vacancies and the multiferroic order in this system and establish an approach for quantifying the oxygen defects with atomic-scale precision in 3D, giving new opportunities for deterministic defect-enabled property control in oxide heterostructures.

36 MATERIALS SCIENCE↗