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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Heterostructure engineering for wurtzite LaN

Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. Here, we use first-principles density functional theory with a hybrid functional to investigate several features that are key for its use in heterostructures. First, for the purposes of growing wz-LaN on a substrate or designing a heterostructure, we show that it can be lattice-matched with a number of cubic materials along their [111] axes. We also evaluate the bound charge at such interfaces, taking into account both the polarization discontinuity and the piezoelectric polarization due to pseudomorphic strain. Second, we investigate band alignments and assess the results for interfaces with zincblende-, rocksalt-, and perovskite-structure compounds, along with chemically similar wurtzite and rocksalt nitrides. Our results provide guidance for the development of electronic devices based on wz-LaN.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic anisotropy and rotational symmetry breaking at a Weyl semimetal/spin ice interface

In magnetic pyrochlore materials, the interplay of spin-orbit coupling, electronic correlations, and geometrical frustration gives rise to exotic quantum phases, including topological semimetals and spin ice. While these phases have been observed in isolation, the interface-driven phenomena emerging from their interaction have never been realized previously. Here, we report on the discovery of interfacial electronic anisotropy and rotational symmetry breaking at a heterostructure consisting of the Weyl semimetal Eu 2 Ir 2 O 7 and spin ice Dy 2 Ti 2 O 7 . Subjected to magnetic fields, we unveil a sixfold anisotropic transport response that is theoretically accounted by a Kondo-coupled heterointerface, where the spin ice’s field-tuned magnetism induces electron scattering in the Weyl semimetal’s topological Fermi-arc states. Furthermore, at elevated magnetic fields, we reveal a twofold anisotropic response indicative of the emergence of a symmetry-broken many-body state. This discovery showcases the potential of pyrochlore frustrated magnet/topological semimetal heterostructures in search of emergent interfacial phenomena.

Science & Technology - Other Topics↗
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

Big Advances at the Nano Scale in the Nanocarbons Division

In this issue of ECS Interface, we highlight some exciting success stories for low-dimensional materials in technologically critical fields. These are areas where emergent properties and processes within quantum-confined low-dimensional materials (and heterostructures) enable novel applications beyond what can be achieved in bulk materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

High‐Performance Rechargeable Lithium‐Chlorine Batteries with ALD Conformal Starburst Porous Graphene Positive Electrodes

Abstract Rechargeable alkali metal‐chlorine batteries are emerging as a promising high‐energy‐density solution. However, they confront significant challenges, including the primary issue stemming from the weak binding affinity of cathode materials for Cl 2 , which leads to a sluggish and inadequate supply of Cl 2 during the redox reactions, resulting in a shortened cycle life and low Coulombic efficiency (CE), particularly when operating at ultrahigh specific capacity outputs. Herein, an Al 2 O 3 ‐skinned heterostructured starburst porous graphene with conformal metasurfaces (Al 2 O 3 @rGO) is reported, crafted from a hierarchical porous starburst graphene arranged in a unique layered structure by the PTFE microemulsion skin effect, leveraging subsequent fluidized bed atomic layer deposition (FBALD) of Al 2 O 3 groups. Al 2 O 3 @rGO features superhydrophilicity, effective adsorption, fast kinetics from stable dynamic respiratory interface, high electrical and thermal conductivity anisotropy, intelligent thermal management and safe operation over a wide temperature range. Consequently, the Li‐Cl 2 @Al 2 O 3 @rGO battery achieves an ultrahigh discharge specific capacity of 5000 mAh g −1 at ≈100% CE, and even delivers stable cycling over 200 cycles with 2000 mAh g −1 at an average CE of 99.8% under low temperature environment of ‐40 °C. The scalable heterostructure approach offers a sustainable perspective of the development of functionalized metamaterials and metasurfaces for next‐generation safe and energy‐dense batteries and broader applications.

Chemistry↗
DOE OSTI2024

Interfacial charge transfer and its impact on transport properties of LaNiO 3 /LaFeO 3 superlattices

Charge transfer or redistribution at oxide heterointerfaces is a critical phenomenon, often leading to remarkable properties such as two-dimensional electron gas and interfacial ferromagnetism. Despite studies on LaNiO 3 /LaFeO 3 superlattices and heterostructures, the direction and magnitude of the charge transfer remain debated, with some suggesting no charge transfer due to the high stability of Fe 3+ (3d 5 ). Here, we synthesized a series of epitaxial LaNiO 3 /LaFeO 3 superlattices and demonstrated partial (up to ~0.5 e - /interface unit cell) charge transfer from Fe to Ni near the interface, supported by density functional theory simulations and spectroscopic evidence of changes in Ni and Fe oxidation states. The electron transfer from LaFeO 3 to LaNiO 3 and the subsequent rearrangement of the Fe 3d band create an unexpected metallic ground state within the LaFeO 3 layer, strongly influencing the in-plane transport properties across the superlattice. Moreover, we establish a direct correlation between interfacial charge transfer and in-plane electrical transport properties, providing insights for designing functional oxide heterostructures with emerging properties.

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

Valley splitting correlations across a silicon quantum well containing germanium

Quantum dots in SiGe/Si/SiGe heterostructures host coherent electron spin qubits, which are promising for future quantum computers. The silicon quantum well hosts near-degenerate electron valley states, creating a low-lying excited state that is known to reduce spin qubit readout and control fidelity. The valley energy splitting is dominated by the microscopic disorder in the SiGe alloy and at the Si/SiGe interfaces, and while Si devices are compatible with large-scale semiconductor manufacturing, achieving a uniformly large valley splitting energy across a many-qubit device spanning mesoscopic distances is an outstanding challenge. In this work we study valley splitting variations in a 1D quantum dot array, formed in a Si 0.972 Ge 0.028 quantum well, manufactured by Intel. We observe correlations in valley splitting, at both sub-100 nm (single gate) and > 1 μm (device) lengthscales, that are consistent with alloy disorder-dominated theory and simulation. Our results develop the mesoscopic understanding of Si/SiGe heterostructures necessary for scalable device design.

Marcks, Jonathan C. [Argonne National Laboratory (↗
DOE OSTI2026

Electrical readout of topological spin order in ultrathin insulators with small magnetization

Probing magnetic order in insulators with small magnetization is particularly challenging in the ultrathin limit, where magnetometry and diffraction lose sensitivity. Here, in this study, we show that topological spin order with vanishingly small magnetization can be electrically detected through an interfacial topological Hall effect in heavy-metal/magnetic-insulator heterostructures. Using Pt coupled to the canted antiferromagnetic insulator hexagonal LuFe⁢O 3 (h-LuFe⁢O 3 ) we observe an unusually large and robust Hall response arising from the transfer of real-space spin topology across the interface via magnetic proximity effect (MPE). This interfacial signal enables detection of magnetic order in h-LuFe⁢O 3 with an extremely small net magnetization (0.025 𝜇 B /Fe), corresponding to Hall-conductivity-magnetization ratio ≈ 2 V −1 , which is one to two orders of magnitude large than other MPE-induced Hall effects and anomalous Hall effects of conducting magnets. This high sensitivity allows detection of magnetic order in h-LuFe⁢O 3 down to a thickness of only 1.5 unit cells. Our results establish an interfacial Hall-based approach for electrically probing topological spin structures in ultrathin insulators and the related interfaces, enabling access to magnetic order in regimes where conventional probes fail.

Topological Hall Effect↗
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 OSTI2024

Thermally induced structural evolution and nanoscale interfacial dynamics in Bi-Sb-Te layered nanostructures

Layered chalcogenides, including Bi-Sb-Te ternary alloys and heterostructures, are renowned as thermoelectric and topological insulators and have recently been highlighted as plasmonic building blocks beyond noble metals. Here, we conduct joint in situ transmission electron microscopy and density functional theory calculations to investigate the temperature-dependent nanoscale dynamics and interfacial properties, identifying the role of native defects and edge configurations in the anisotropic sublimation of Bi 2 Te 3 -Sb 2 Te 3 heterostructures and Sb 2-x Bi x Te 3 alloys. We report structural dynamics, including edge evolution, layer-by-layer sublimation, and the formation and coalescence of thermally induced polygonal nanopores. These nanopores are initiated by preferential dissociation of tellurium, reducing thermal stability in heterostructures. Triangular and quasi-hexagonal configurations dominate nanopore structures in heterostructures. Our calculations reveal antisite defects (Te Sb and Te Bi ) as key players in defect-assisted sublimation. These findings enhance our understanding of nanoscale dynamics and assist in designing tunable low-dimensional chalcogenides.

Bi2Te3-Sb2Te3 heterostructure↗
DOE OSTI2025

Photodoping of graphene with long-lived electrons by interfacing with Janus WSSe

The performance of semiconductor optoelectronic devices depends on efficient photodoping of active materials, where optical excitation generates photocarriers. Despite more than two decades of research, efficient photodoping in graphene remains elusive due to the formation of neutral excitons with ultrashort lifetimes. Here, by interfacing graphene with a Janus WSSe monolayer, we achieve unipolar photodoping of graphene with long-lived carriers. The Janus monolayer was synthesized via selenium implantation of WS 2 monolayers grown by chemical vapor deposition. We fabricated the heterostructure by transferring a mechanically exfoliated graphene monolayer onto the Se-terminated side of WSSe. Through photoluminescence and transient absorption spectroscopy, we demonstrate that photoexcited electrons in WSSe transfer efficiently to graphene, while a portion of the photoexcited holes remains confined in WSSe due to its built-in electric field. This charge separation leads to a net electron population in graphene. These electrons exhibit extended lifetimes due to spatial separation from their recombination partners, offering a promising route to enhancing the performance of graphene-based optoelectronic devices.

Zheng, Ting [Southeast Univ., Nanjing (China); Uni↗
DOE OSTI2025

Next-generation perovskite photovoltaics: improving, stabilizing, and lead-sealing of record-setting laboratory solar cells towards commercialization

Summary: In the proposed program we plan to improve perovskite photovoltaic performance by developing (1) orientational control of 3D/2D perovskite heterostructures to simplify device architectures, thus improving device efficiencies and stability; (2) high-throughput optical measurements and real-time device simulations for device optimization; (3) robust, dual-pronged lead-sealing and oxygen/moisture/UV barrier films for long-term stability. Specifically, we seek to develop an in-depth understanding of the perovskite film formation, interface passivation, device stability, and environmentally friendly encapsulation, which together will lead to perovskite devices with PCE of over 28%, stability of T80 at 85/85 (85% humidity at 85 degrees C) for 10,000, expected to be equivalent to T90 of 100 hours), and architectures that would satisfy the U.S. EPA and RoHS limits of lead-leaching. The knowledge generated with this project will be applicable to tandem devices with wider-bandgap perovskites.

14 SOLAR ENERGY↗
DOE OSTI2025

Tunable n- and p-Type Behavior of Ruddlesden–Popper and Dion–Jacobson 2D Perovskites

Interfacial band alignment in two-dimensional (2D)/three-dimensional (3D) perovskite heterostructures is important for maximizing separation, extraction, and collection of charge carriers, which, in turn, stabilize the perovskite layer during solar cell operation. Despite the wide use of 2D spacer cations for stabilizing perovskite solar cells, spacer cation exchange across the 2D/3D interface induces structural transformation and degradation in performance and stability. We have now examined the electrochemical and photoelectrochemical behavior of 2D Ruddlesden–Popper (RP) and Dion–Jacobson (DJ) perovskites to assess the impact of binding configuration on the interfacial charge separation and their operational stability. In-situ open circuit potential (OCP) responses of 2D perovskites under light illumination, paired with redox couples (ferrocene/ferrocenium), reveal different semiconducting polarizabilities of BA-RP (n-type) and BDA-DJ (p-type). The tunability of the Fermi energy level in 2D perovskites discussed in this study offers insight into the design of 2D/3D interfaces for optimizing charge transfer and enhancing charge neutrality and stability.

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

Unconventional Spintronics from Chiral Perovskites

Spintronic devices typically employ heterostructures with ferromagnets which break time-reversal symmetry and have non-vanishing magnetization. With the growing class of materials that support spin-polarized carriers, current, and excitations, it is possible to envision emerging spintronic applications that are not limited to magnetoresistance. Here, chiral perovskites with no net magnetization are considered, where the space-inversion and mirror symmetries are broken to induce chiral structure. The known importance of these perovskites is further expanded by the demonstration of the chiral-induced spin selectivity (CISS). However, the generation of the spin-polarized carriers across the interface with these chiral perovskites remains to be fully understood. These first-principles studies for 2D PbBr4-based chiral perovskites provide their electronic structure and an orbital-based symmetry analysis, which allows to establish an effective Hamiltonian to elucidate the underlying origin of their chirality. The same analysis is used for the Edelstein effect, responsible for electrical generation of the nonequilibrium spin polarization in many materials, which in chiral perovskites can be a mechanism contributing to CISS. Furthermore, by examining optical properties of chiral perovskites and the opportunity to use them to realize tunable altermagnets, another class of zero-magnetization spintronic materials, a versatile materials platform is put forth for unconventional spintronics.

14 SOLAR ENERGY↗
DOE OSTI2026

Unveiling in-gap states and Majorana zero modes in superconductor-topological insulator bilayer model

Interfaces between topological insulators and superconductors (SCs) are promising platforms for realizing Majorana zero modes (MZMs) via the superconducting proximity effect. We introduce a bilayer model consisting of the surface states of a three-dimensional topological insulator (3DTI) coupled to an 𝑠-wave superconductor and systematically study the role of interlayer tunneling strength (𝑡⊥) motivated by the recent growth of the Fe⁡(Te,Se)/Bi 2 ⁢Te 3 heterostructure. We find that increasing 𝑡⊥ shifts the proximity-induced (PrI) gap minimum away from the Γ point, giving rise to momentum-selective interference patterns that manifest as spatial oscillations in the in-gap states. We introduce an antidot with a magnetic vortex in the model and investigate the resulting in-gap states, including MZMs and Caroli–de Gennes–Matricon (CdGM) modes. With increasing hybridization strength, the energy separation between MZMs and CdGM states increases, enhancing the isolation of MZMs. Importantly, in the strong hybridization limit, the leading CdGM separation remains large in spite of the decrease in the PrI gap. Spin- and spatially resolved wavefunction analysis reveals angular momentum asymmetries absent in conventional 𝑠-wave systems. A direct comparison with a standalone 𝑠-wave superconductor confirms the emergence of distinct 𝑝-wave-like features in the bilayer geometry. Our results provide experimentally relevant predictions for tuning the stability of MZMs and their differentiation from the CdGM modes in SC-3DTI heterostructures and offer a theoretical framework for probing unconventional superconductivity in engineered topological systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Rapid Synthesis of Carbon‐Supported Ru‐RuO₂ Heterostructures for Efficient Electrochemical Water Splitting

Abstract Development of high‐performance electrocatalysts for water splitting is crucial for a sustainable hydrogen economy. In this study, rapid heating of ruthenium(III) acetylacetonate by magnetic induction heating (MIH) leads to the one‐step production of Ru‐RuO₂/C nanocomposites composed of closely integrated Ru and RuO₂ nanoparticles. The formation of Mott‐Schottky heterojunctions significantly enhances charge transfer across the Ru‐RuO 2 interface leading to remarkable electrocatalytic activities toward both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in 1 m KOH. Among the series, the sample prepares at 300 A for 10 s exhibits the best performance, with an overpotential of only −31 mV for HER and +240 mV for OER to reach the current density of 10 mA cm⁻ 2 . Additionally, the catalyst demonstrates excellent durability, with minimal impacts of electrolyte salinity. With the sample as the bifunctional catalysts for overall water splitting, an ultralow cell voltage of 1.43 V is needed to reach 10 mA cm⁻ 2 , 160 mV lower than that with a commercial 20% Pt/C and RuO₂/C mixture. These results highlight the significant potential of MIH in the ultrafast synthesis of high‐performance catalysts for electrochemical water splitting and sustainable hydrogen production from seawater.

Pan, Dingjie [Department of Chemistry and Biochemi↗
DOE OSTI2025

Next-generation electronics by co-design with chalcogenide materials

As Moore’s law approaches its limits, chalcogenides offer a promising route to next-generation computing and sensing, thanks to their topological, magnetoelectric, excitonic, and spintronic properties. Yet the same traits that make them appealing, e.g., exotic properties at monolayer thickness, clean van der Waals interfaces, and strong many-body effects, also heighten sensitivity to fabrication, hindering translation into scalable devices. Progress is further constrained by fragmented knowledge across synthesis, processing, and integration, and by the lack of systematic links between fabrication parameters and performance metrics. This Perspective examines key obstacles in controlling chalcogenide heterostructures and stresses the need for an integrated co-design framework, uniting materials growth, processing, and device architecture to accelerate practical technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Resistive Switching in SrFeO2.5/Nb:SrTiO3 Heterostructures with Growth-Controlled Film Orientation

Resistive switching, a behavior found in many oxide materials, has the potential to enable emerging computer hardware technologies and architectures. We present resistive switching devices fabricated from epitaxial brownmillerite SrFeO2.5 films with two distinct film orientations, wherein facile oxygen ion diffusion planes are aligned parallel (in-plane) and perpendicular (out-of-plane) with the electrodes. SrFeO2.5 films were grown on (001) oriented Nb:SrTiO3 to enable high-quality interfaces and future integration with Si CMOS technologies. Post-growth vacuum annealing and growth pressure were used to control film orientations, as confirmed by transmission electron microscopy and x-ray diffraction measurements. Films grown with diffusion planes oriented in-plane had oxygen-rich, perovskite-like nanodomains spread throughout the film, and fabricated devices exhibited worse switching consistency and more stochasticity. In contrast, films grown with diffusion planes oriented out-of-plane had a more uniform oxygen-rich perovskite interfacial layer above the bottom electrode, and devices built from this film orientation showed significant statistical improvements in switching voltages and cycling consistency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗