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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
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 OSTI2025

Ion-Assisted Nanoscale Material Engineering in Atomic Layers

Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative effect on the design of multifunctional electrical and optical devices. Here, we present an ion-assisted synthetic technique that enables precise control over the material composition and energy landscape of two-dimensional (2D) atomic crystals. Our method transforms binary transition-metal dichalcogenides, like MoSe2, into ternary MoS2αSe2(1-α) alloys with systematically adjustable compositions, α. By piecewise assembly of the lateral, compositionally modulated MoS2αSe2(1-α) segments within 2D atomic layers, we present a synthetic pathway toward the realization of multicompositional designer materials. Our technique enables the fabrication of advanced 2D structures with arbitrary boundaries, dimensions as small as 30 nm, and fully customizable energy landscapes. Our optical characterizations further showcase the potential for implementing tailored optoelectronics in these engineered 2D crystals.

2D materials↗
DOE OSTI2021

Nanoscale lattice dynamics in hexagonal boron nitride moiré superlattices

Twisted two-dimensional van der Waals (vdW) heterostructures have unlocked a new means for manipulating the properties of quantum materials. The resulting mesoscopic moiré superlattices are accessible to a wide variety of scanning probes. To date, spatially-resolved techniques have prioritized electronic structure visualization, with lattice response experiments only in their infancy. Here, we therefore investigate lattice dynamics in twisted layers of hexagonal boron nitride (hBN), formed by a minute twist angle between two hBN monolayers assembled on a graphite substrate. Nano-infrared (nano-IR) spectroscopy reveals systematic variations of the in-plane optical phonon frequencies amongst the triangular domains and domain walls in the hBN moiré superlattices. Our first-principles calculations unveil a local and stacking-dependent interaction with the underlying graphite, prompting symmetry-breaking between the otherwise identical neighboring moiré domains of twisted hBN.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Roles of bandgrading, lifetime, band alignment, and carrier concentration in high-efficiency CdSeTe solar cells

CdSeTe alloying has significantly increased the efficiency of CdTe-based solar technology. Here, computational modeling compares how different CdSeTe bandgrading, carrier lifetimes, band alignment, and carrier concentrations contribute to transport, recombination, and performance. We find that the gain in photocurrent caused by bandgap narrowing alone is insufficient to describe experimental efficiency gains. Performance can be increased by adjusting CdSeTe compositions and bandgrading depths. However, these performance gains are small relative to the contributions of enhanced lifetime by Se alloying, which can explain record cell efficiency gains with minimal open-circuit voltage loss despite significant bandgap narrowing. Similarly, CdSeTe band alignment shifts can significantly increase performance if front interface recombination is prevalent. For a wide range of CdSeTe grading profiles, the hole density is a critical component to achieve efficiencies exceeding 25%.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ferroelectric Al1 − xBxN–GaN heterostructures

This report demonstrates Al0.93B0.7N thin films grown epitaxially on n-type GaN (0002)/c-plane sapphire substrates by reactive magnetron sputtering at 300 °C. At 200 nm film thickness, the Al0.93B0.07N layers exhibit partially relaxed substrate-induced epitaxial strain, a 0.16° wide (0002) rocking curve, in-plane crystallographic registry, and sub-nanometer surface roughness. Electrically, the stack shows robust hysteresis over three frequency decades, a remanent polarization of ∼125 μC/cm2, a strongly frequency dependent coercive field, highly uniform dc leakage currents, and endurance >106 field cycles. This report validates possibilities for ferroelectric nitride integration into conventional III-nitride heterostructures with high crystalline fidelity, high electrical resistivity, and persistent hysteresis. Such materials are synthesizable at thermal budgets and temperatures compatible with back-end-of-the-line boundary conditions.

Physics↗
DOE OSTI2025

Epitaxial integration of superconducting nitrides with cubic GaN

Epitaxial combination of transition metal nitrides and group III-nitrides holds significant potential for novel device architectures, given their wide array of properties and similar lattice constants. However, the mixture of hexagonal and cubic crystals limits structural quality and has stymied development. This work will discuss the molecular beam epitaxy synthesis of metastable cubic GaN on 3C-SiC templates and its integration with cubic ZrN and NbN superconductors in single and multilayer heterostructures. The fully cubic nature of GaN and the epitaxial nature of all layers are confirmed via in situ and ex situ techniques. The electrical transport properties of transition metal nitrides on cubic GaN (001) are compared to those grown directly on 3C-SiC (001) and c-plane hexagonal GaN templates. The determination of a similar growth window for cubic wide-bandgap and superconducting metal nitrides creates a platform for new epitaxial device architectures and potential applications in metamaterials, quantum information science, and condensed matter physics.

Condensed matter physics↗
DOE OSTI2023

Breaking electron pairs in the pseudogap regime of SmTiO 3 − SrTiO 3 − SmTiO 3 quantum wells

The strongly correlated two-dimensional electron liquid within SmTiO 3 /SrTiO 3 /SmTiO 3 quantum well structures exhibits a pseudogap phase when the quantum well width is sufficiently narrow. Using low-temperature transport and optical experiments that drive the quantum-well system out of equilibrium, we find evidence of mobile, long-lived, negatively charged quasiparticles, consistent with the idea that the pseudogap phase arises from strongly bound electron pairs. As a result, these experimental results establish a connection between quantum confinement and enhanced electron pairing, which may provide a pathway to higher-temperature superconductors.

Correlated electronics↗
DOE OSTI2024

Quantum Anomalous Hall Crystal at Fractional Filling of Moiré Superlattices

We predict the emergence of a state of matter with intertwined ferromagnetism, charge order, and topology in fractionally filled moiré superlattice bands. Remarkably, these quantum anomalous Hall crystals exhibit a quantized integer Hall conductance that is different than expected from the filling and Chern number of the band. Microscopic calculations show that this phase is robustly favored at half-filling (𝜈 =1/2) at larger twist angles of the twisted semiconductor bilayer 𝑡⁢MoTe 2 .

Exact diagonalization↗
DOE OSTI2024

Anomalous proximitized transport in metal/quantum magnet heterostructure Bi 2 Ir 2 O 7 /Yb 2 Ti 2 O 7

Fluctuations of quantum spins play a crucial role in the emergence of exotic magnetic phases and excitations. The lack of the charge degree of freedom in insulating quantum magnets, however, precludes such fluctuations from mediating electronic transport. Here, we show that the quantum fluctuations of a localized frustrated magnet induce strong proximitized charge transport of the conduction electrons in a synthetic heterostructure comprising an epitaxial Bi 2 Ir 2 O 7 ultrathin film on a single crystal of Yb 2 Ti 2 O 7 . The proximity effects are evidenced by the scaling behavior of the Bi 2 Ir 2 O 7 resistance in correspondence with the dynamic scaling of the dynamic spincorrelation function of Yb 2 Ti 2 O 7 , which is a result of quantum fluctuations near a multiphase quantum critical point. The proximitized transport in Bi 2 Ir 2 O 7 can be effectively tuned by a magnetic field through suppressing the quantum spin fluctuations (QSFs) as well as inducing transitions via magnetic anisotropy in Yb 2 Ti 2 O 7 . In this study, we establish a pathway for harnessing QSFs in magnetic insulators with electric transport, offering exciting prospects for potential applications in the realm of quantum spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ultrathin ferroic HfO 2 –ZrO 2 superlattice gate stack for advanced transistors

With the scaling of lateral dimensions in advanced transistors, an increased gate capacitance is desirable both to retain the control of the gate electrode over the channel and to reduce the operating voltage. This led to a fundamental change in the gate stack in 2008, the incorporation of high-dielectric-constant HfO 2 , which remains the material of choice to date. Here we report HfO 2 –ZrO 2 superlattice heterostructures as a gate stack, stabilized with mixed ferroelectric–antiferroelectric order, directly integrated onto Si transistors, and scaled down to approximately 20 ångströms, the same gate oxide thickness required for high-performance transistors. The overall equivalent oxide thickness in metal–oxide–semiconductor capacitors is equivalent to an effective SiO 2 thickness of approximately 6.5 ångströms. Such a low effective oxide thickness and the resulting large capacitance cannot be achieved in conventional HfO 2 -based high-dielectric-constant gate stacks without scavenging the interfacial SiO 2 , which has adverse effects on the electron transport and gate leakage current. Accordingly, our gate stacks, which do not require such scavenging, provide substantially lower leakage current and no mobility degradation. This work demonstrates that ultrathin ferroic HfO 2 –ZrO 2 multilayers, stabilized with competing ferroelectric–antiferroelectric order in the two-nanometre-thickness regime, provide a path towards advanced gate oxide stacks in electronic devices beyond conventional HfO 2 -based high-dielectric-constant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Out-of-Plane Magnetic Anisotropy Engineered via Band Distortion in Two-Dimensional Materials

We unveil the connection between magnetic anisotropy and band structures in Γ-specialized In 2 Se 3 /Fe 3 GeTe 2 heterostructure, through first-principles calculations. A significant band distortion occurs near the Γ point with a formed valley. As the band-distortion-caused valley moves relative to the quasivalence band maximum, the magnetic anisotropy switches between in-plane and out-of-plane magnetic anisotropy. Such a rule applies to either the strained or polarization-switched In 2 Se 3 /Fe 3 GeTe 2 heterostructure. Furthermore, these findings demonstrate the feasibility of predicting the magnetic anisotropy by band structure modification in two-dimensional magnetic systems.

2-dimensional systems↗
DOE OSTI2022

Scalable Synthesis of Monolayer Hexagonal Boron Nitride on Graphene with Giant Bandgap Renormalization

Abstract Monolayer hexagonal boron nitride (hBN) has been widely considered a fundamental building block for 2D heterostructures and devices. However, the controlled and scalable synthesis of hBN and its 2D heterostructures has remained a daunting challenge. Here, an hBN/graphene (hBN/G) interface‐mediated growth process for the controlled synthesis of high‐quality monolayer hBN is proposed and further demonstrated. It is discovered that the in‐plane hBN/G interface can be precisely controlled, enabling the scalable epitaxy of unidirectional monolayer hBN on graphene, which exhibits a uniform moiré superlattice consistent with single‐domain hBN, aligned to the underlying graphene lattice. Furthermore, it is identified that the deep‐ultraviolet emission at 6.12 eV stems from the 1s‐exciton state of monolayer hBN with a giant renormalized direct bandgap on graphene. This work provides a viable path for the controlled synthesis of ultraclean, wafer‐scale, atomically ordered 2D quantum materials, as well as the fabrication of 2D quantum electronic and optoelectronic devices.

2D heterostructures↗
DOE OSTI2025

A structural analysis of ordered Cs3Sb films grown on single crystal graphene and silicon carbide substrates

Alkali antimonides are well established as high efficiency, low intrinsic emittance photocathodes for accelerators and photon detectors. However, conventionally grown alkali antimonide films are polycrystalline with surface disorder and roughness that can limit achievable beam brightness. Ordering the crystalline structure of alkali antimonides has the potential to deliver higher brightness electron beams by reducing surface disorder and enabling the engineering of material properties at the level of atomic layers. In this report, we demonstrate the growth of ordered Cs3Sb films on single crystal substrates 3C-SiC and graphene-coated 4H-SiC using pulsed laser deposition and conventional thermal evaporation growth techniques. The crystalline structures of the Cs3Sb films were examined using reflection high energy electron diffraction and x-ray diffraction diagnostics, while film thickness and roughness estimates were made using x-ray reflectivity. With these tools, we observed ordered domains in less than 10 nm thick films with quantum efficiencies greater than 1% at 530 nm. Moreover, we identify structural features such as Laue oscillations indicative of highly ordered films. We found that Cs3Sb films grew with flat, fiber-textured surfaces on 3C-SiC and with multiple ordered domains and sub-nanometer surface roughness on graphene-coated 4H-SiC under our growth conditions. We identify the crystallographic orientations of Cs3Sb grown on graphene-coated 4H-SiC substrates and discuss the significance of examining the crystal structure of these films for growing epitaxial heterostructures in future experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spatially Enhanced Electrostatic Doping in Graphene Realized via Heterointerfacial Precipitated Metals

Forming heavily-doped regions in 2D materials, like graphene, is a steppingstone to the design of emergent devices and heterostructures. Here, a selective-area approach is presented to tune the work-function and carrier density in monolayer graphene by spatially synthesizing sub-monolayer gallium beneath the 2D-solid. The localized metallic gallium is formed via precipitation from an underlying diamond-like carbon (DLC) film that is spatially implanted with gallium-ions. By controlling the interfacial precipitation process with annealing temperature, spatially precise ambipolar tuning of the graphene work-function is achieved, and the tunning effect preserved upon cooling to ambient conditions. Consequently, charge carrier densities from ≈1.8 × 10 10 cm -2 (hole-doped) to ≈7 × 10 13 cm -2 (electron-doped) are realized, confirmed by in situ and ex situ measurements. The theoretical studies corroborated the role of gallium at the heterointerface on charge transfer and electrostatic doping of the graphene overlayer. Specifically, sub-monolayer gallium facilitates heavy n-doping in graphene. Extending this doping strategy to other implantable elements in DLC provides a new means of exploring the physics and chemistry of highly-doped 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring and Embracing Heterogeneity in Atomically Thin Energy Materials

Atomically thin semiconductors offer extraordinary opportunities for the manipulation of charge carriers, many-body optical excitations, quantum light emitters, and non-charge based quantum numbers. Confinement and reduced dielectric screening in these two-dimensional (2D) materials give rise to large characteristic energies so that many-body and quantum effects are important even at room temperature. Optical excitations in extended homogeneous areas have been investigated intensely, albeit mostly focusing on a limited set of materials, particularly transition metal dichalcogenides. Much less understood are light-matter interactions for other classes of 2D semiconductors, as well as effects that arise in heterogeneous materials, either near naturally occurring defects, impurities, edges and grain boundaries, or as a result of intentional interface formation in heterostructures. Addressing such systems experimentally involves significant challenges: Understanding the atomistic growth mechanisms of 2D semiconductors, so that novel systems with designed properties, specific ‘imperfections’, or controlled interfaces can be realized; and probing of local excitations at scales that match the relevant (micrometer to nanometer) length scales in heterogeneous materials. In this research project, we addressed these challenges by harnessing quantitative in-situ microscopy to study the growth of 2D and layered semiconductors and heterostructures, combined with local spectroscopic measurements of quasiparticles excited at the nanometer scale. An integral part of the research has been the development of novel experimental approaches, both for in-situ microscopy of synthesis and for nanometer-scale spectroscopy. In particular, advanced techniques were developed for cathodoluminescence in scanning transmission electron microscopy (STEM-CL) where a nanometer-focused electron beam is used to locally excite electron-hole pairs, excitons, as well as propagating hybrid light-matter modes such as exciton-polaritons. Experiments were guided and analyzed via computations of structure, chemistry, and excitation spectra. The particular materials focus has been on group IV chalcogenides, a family of less explored 2D/layered semiconductors whose diversity in crystal structure and properties promises access to novel materials architectures and the discovery of phenomena that can support emerging technology needs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis of Synergistic Nitrogen-Doped NiMoO 4 /Ni 3 N Heterostructure for Implementation of an Efficient Alkaline Electrocatalytic Hydrogen Evolution Reaction

Electrochemical water splitting is considered as an effective and promising method to produce the ideal hydrogen energy to solve the energy crisis and environmental pollution problems. In this paper, we successfully synthesized the N-doped NiMoO 4 /Ni 3 N heterostructure, which exhibited an efficient HER performance with a lower overpotential of 51 mV at 10 mA cm -2 and a lower Tafel slope value of 45.47 mV dec -1 compared with those of NiMoO 4 , N-doped NiMoO 4 , or Ni 3 N owing to the synergistic effect of N doping and construction of the superior heterostructure. When the N-doped NiMoO 4 /Ni 3 N heterostructure is used as a cathode and the well-recognized excellent OER material (NiFe-LDH) is used as an anode to construct the two-electrode electrolyzer, the system requires only 1.506 and 1.559 V to achieve the current densities of 10 and 20 mA cm -2 , respectively, which are lower than those of the commercial Pt/C//RuO 2 system (1.573 and 1.634 V, respectively) or many other reported systems. At the same time, this two-electrode system demonstrates excellent durability in electrocatalytic water splitting. This design method paved the way for the development of another electrocatalytic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Emergent superconductivity in topological-kagome-magnet/metal heterostructures

Itinerant kagome lattice magnets exhibit many novel correlated and topological quantum electronic states with broken time-reversal symmetry. Superconductivity, however, has not been observed in this class of materials, presenting a roadblock in a promising path toward topological superconductivity. Here, we report that novel superconductivity can emerge at the interface of kagome Chern magnet TbMn 6 Sn 6 and metal heterostructures when elemental metallic thin films are deposited on either the top (001) surface or the side surfaces. Superconductivity is also successfully induced and systematically studied by using various types of metallic tips on different TbMn 6 Sn 6 surfaces in point-contact measurements. The anisotropy of the superconducting upper critical field suggests that the emergent superconductivity is quasi-two-dimensional. Remarkably, the interface superconductor couples to the magnetic order of the kagome metal and exhibits a hysteretic magnetoresistance in the superconducting states. Taking into account the spin-orbit coupling, the observed interface superconductivity can be a surprising and more realistic realization of the p-wave topological superconductors theoretically proposed for two-dimensional semiconductors proximity-coupled to s-wave superconductors and insulating ferromagnets. Our findings of robust superconductivity in topological-Chern-magnet/metal heterostructures offer a new direction for investigating spin-triplet pairing and topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗