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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Persistent structural distortion for anticipated improper ferroelectricity in ultrathin h-Lu 1− x Ca x MnO 3 films

Improper ferroelectricity in hexagonal rare-earth manganites (h-RMnO 3 , R = Ho–Lu, Y, Sc) arises from a geometric distortion as the primary order parameter, resilient to depolarizing fields and promising for ultrathin ferroelectric devices. However, the substrate-induced interface clamping effect, which suppresses the geometric distortion in the sub-nanometer regime, has thus far hindered the realization of two-dimensional improper ferroelectrics. This study demonstrates that doping with calcium can enhance ferroelectric structural distortion in h-LuMnO 3 thin films. Compressively strained h-Lu 1−x Ca x MnO 3 (x = 0.1, 0.2, 0.3, 0.4, 0.5) epitaxial thin films were stabilized on sapphire substrates using an h-ScFeO 3 buffer layer. We have found that the interface clamping effect is entirely overcome when the doping concentration reaches x ⩾ 0.2, establishing a potential quasi-2D ferroelectric system with a remarkably high estimated structural transition temperature of larger than 1200 K inferred indirectly from temperature-resolved reflection high-energy electron diffraction. This finding suggests a general strain engineering strategy to enhance improper ferroelectricity in hexagonal manganites.

hexagonal manganites↗
DOE OSTI2020

Atomic force microscopy phase imaging of epitaxial graphene films

Abstract Dynamic mode atomic force microscopy phase imaging is known to produce distinct contrast between graphene areas of different atomic thickness. But the intrinsic complexity of the processes controlling the tip motion and the phase angle shift excludes its use as an independent technique for a quantitative type of analysis. By investigating the relationship between the phase shift, the tip-surface interaction, and the thickness of the epitaxial graphene areas grown on silicon carbide, we shed light on the origin of such phase contrast, and on the complex energy dissipation processes underlying phase imaging. In particular, we study the behavior of phase shift and energy dissipation when imaging the interfacial buffer layer, single-layer, and bilayer graphene regions as a function of the tip-surface separation and the interaction forces. Finally, we compare these results with those obtained on differently-grown quasi free standing single- and bilayer graphene samples.

Lavini, Francesco (ORCID:0000000257223040)↗
DOE OSTI2025

Quantitative surface studies of moiré intercalated Pb structures under Gr/SiC

Quantitative growth studies using surface diffraction and scanning tunneling microscopy are carried out to determine the intercalation conditions for Pb under Gr/SiC, with initial phase a mixture of buffer-layer and single-layer graphene. Intercalation is a kinetically complex, multistage process with intercalated Pb moving between different subsurface locations with annealing, eventually to the location of higher stability. The transfer is determined by monitoring the difference of a given spot intensity from its clean value, as a function of growth parameters. In addition, a broad, low-intensity (10×10) gr moiré phase is observed exclusively originating from intercalated Pb. Well-defined growth conditions are identified for the moiré spot to be observed reversibly. The (10×10) gr phase follows changes of the Pb(10) spot during growth and annealing experiments, instead of changes of the other Gr/SiC spots indicating preferred nucleation of Pb islands on the (10×10) gr domains. These structural results are discussed in connection to different models proposed for the (10×10) gr supercell and the subsurface Pb coverage. In conclusion, mass transport of subsurface Pb is unusually high, possibly because of the very high compression of the intercalated Pb, when compared to metallic Pb(111).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Deviation from Debye-Waller behavior in single crystalline freestanding Ni⁢ O membranes studied via ultrafast electron diffraction

Here, we realize single-crystal freestanding Ni⁢O films on Si⁢N membranes, enabling thin-film scattering experiments with little or no substrate background signal. These membrane samples provide a critical platform for performing ultrafast electron diffraction (UED) to probe the response of the lattice to laser excitation. We show that epitaxial Ni⁢O films on a water-soluble Sr 2 ⁢Ca⁢Al 2⁢ O 6 buffer layer on Sr⁢Ti⁢O 3 substrates can be transferred as freestanding films to the Si⁢N membranes while maintaining the epitaxial character of the films. An above-gap photoexcitation (𝜆 =266 nm) incident on the sample stimulates an initial lattice response of the order of 1.1 ps, followed by the persistence of this state for more than 20 ps. We observe typical Debye-Waller behavior in peaks with 𝑞 above the (220) family, but a distinct deviation from this behavior is seen in low-𝑞 peaks. We relate this behavior to a dynamic decrease in sample mosaicity in response to the optical pump of the order of 3% that endures for approximately 4 ps. We suspect that this dynamic mosaicity is due to laser-induced strain propagation. This work demonstrates the viability of the thin-film transfer method for UED and paves the way for the study of the dynamic response of antiferromagnetic thin-film oxides.

Wisser, Jacob J. [Stanford Univ., CA (United State↗
DOE OSTI2024

Manipulating topological properties in Bi 2 Se 3 / BiSe /transition metal dichalcogenide heterostructures with interface charge transfer

Heterostructures of topological insulator Bi 2 Se 3 on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and magnetic orders. Here, the diverse interface attributes, such as material combination, charge re-arrangement, defect and strain, can be utilized to manipulate the quantum properties of this class of materials. Recent experiments of Bi 2 Se 3 /NbSe 2 heterostructures show signatures of strong Rashba band splitting due to the presence of a BiSe buffer layer, but the atomic level mechanism is not fully understood. We conduct first-principles studies of the Bi 2 Se3/BiSe/TMDC heterostructures with five different TMDC substrates (1T phase VSe 2 , MoSe 2 , TiSe 2 , and 2H phase NbSe 2 , MoSe 2 ). We find significant charge transfer at both BiSe/TMDC and Bi 2 Se 3 /BiSe interfaces driven by the work function difference, which stabilizes the BiSe layer as an electron donor and creates interface dipole. The electric field of the interface dipole breaks the inversion symmetry in the Bi 2 Se 3 layer, leading to the giant Rashba band splitting in two quintuple layers and the recovery of the Dirac point in three quintuple layers, with the latter otherwise only occurring in thicker samples with at least six Bi 2 Se 3 quintuple layers. Besides, we find that strain can significantly affect the charge transfer at the interfaces. Our study presents a promising avenue for tuning topological properties in heterostructures of two-dimensional materials, with potential applications in quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structure-property relationships and mobility optimization in sputtered La-doped BaSn O 3 films: Toward 100cm 2 V -1 s -1

he wide band gap semiconducting perovskite BaSnO 3 is of high current interest due to outstanding room temperature mobility at high electron density, fueled by potential applications in oxide, transparent, and power electronics. Due in part to a lack of lattice-matched substrates, BaSnO 3 thin films suffer from high defect densities, however, limiting electron mobility. Additionally, the vast majority of BaSnO 3 thin film research has focused on pulsed laser deposition or molecular beam epitaxy. In this work, we present an exhaustive optimization of the mobility of Ba 0.98 La 0.02 SnO 3 films grown by a scalable, high-throughput method: high-pressure-oxygen sputter deposition. Considering target synthesis conditions, substrate selection, buffer layer structure, deposition temperature, deposition rate, thickness, and postdeposition annealing conditions, and by combining high-resolution x-ray diffraction, reciprocal space mapping, rocking curve analysis, scanning transmission electron microscopy, atomic force microscopy, and temperature-dependent electronic transport measurements, detailed understanding of synthesis-structure-property relationships is attained. Optimized room temperature mobility of 96 cm 2 V –1 s –1 is achieved in vacuum-annealed GdScO 3 (110)/BaSnO 3 (120 nm)/Ba 0.98 La 0.02 SnO 3 (200 nm) heterostructures, as well as 92 cm 2 V –1 s –1 on unbuffered substrates and 87 2 V –1 s –1 without postdeposition annealing. These results, including important trends in defect densities and a surprising dependence of mobility on lattice mismatch, substantially expand the understanding of the interplay between deposition conditions, microstructure, and transport in doped BaSnO 3 films, establishing competitive mobilities in films fabricated via a scalable, high-throughput, industry-standard technique.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Epitaxial growth, magnetoresistance, and electronic band structure of GdSb magnetic semimetal films

Motivated by observations of extreme magnetoresistance (XMR) in bulk crystals of rare-earth monopnictide (RE-V) compounds and emerging applications in novel spintronic and plasmonic devices based on thin-film semimetals, we have investigated the electronic band structure and transport behavior of epitaxial GdSb thin films grown on III-V semiconductor surfaces. The Gd 3 + ion in GdSb has a high spin S=7/2 and no orbital angular momentum, serving as a model system for studying the effects of antiferromagnetic order and strong exchange coupling on the resulting Fermi surface and magnetotransport properties of RE-Vs. Here, we present a surface and structural characterization study mapping the optimal synthesis window of thin epitaxial GdSb films grown on III-V lattice-matched buffer layers via molecular-beam epitaxy. To determine the factors limiting XMR in RE-V thin films and provide a benchmark for band-structure predictions of topological phases of RE-Vs, the electronic band structure of GdSb thin films is studied, comparing carrier densities extracted from magnetotransport, angle-resolved photoemission spectroscopy (ARPES), and density-functional theory (DFT) calculations. ARPES shows a hole-carrier rich, topologically trivial, semimetallic band structure close to complete electron-hole compensation, with quantum confinement effects in the thin films observed through the presence of quantum-well states. DFT-predicted Fermi wave vectors are in excellent agreement with values obtained from quantum oscillations observed in magnetic field-dependent resistivity measurements. An electron-rich Hall coefficient is measured despite the higher hole-carrier density, attributed to the higher electron Hall mobility. The carrier mobilities are limited by surface and interface scattering, resulting in lower magnetoresistance than that measured for bulk crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Role of structural defects in mediating disordering processes at irradiated epitaxial Fe 3 O 4 / Cr 2 O 3 interfaces

Disordering processes in oxide materials are complicated by the presence of interfaces, which can serve as either point defect sinks or accumulation sites; the response depends on factors such as interfacial structure, chemistry, and termination. Here, we have characterized the disordering of epitaxial Fe 3 O 4 (111) / Cr 2 O 3 (0001) thin film heterostructures after 400 keV Ar 2+ radiation at room temperature. The density of misfit dislocations in both the Fe 3 O 4 overlayer and Cr 2 O 3 buffer layer is varied by changing the thickness of Cr 2 O 3 to be pseudomorphically strained to the Al 2 O 3 (0001) substrate (5 nm thick) or partially relaxed (20 nm thick), as confirmed by Bragg filtering analysis of scanning transmission electron microscopy images. In both cases, irradiation leads to damage accumulation on the Fe 3 O 4 side of the heterointerface, as shown by Rutherford backscattering spectrometry measurements in the channeling geometry. However, the interface with more misfit dislocations exhibits disordering at a faster rate than the less-defective interface. Likewise, layer-resolved electron energy loss spectroscopy reveals interfacial reduction of Fe after irradiation at the more defective interface. Intermixing of Cr across the interface is observed by atom probe tomography, which is likely facilitated by the generation of Cr interstitials in Cr 2 O 3 under irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Optoelectronic Characterization of Emerging Solar Absorber Cu3AsS4

Enargite Cu 3 AsS 4 is a promising absorber for thin-film solar cells but little is known about its optoelectronic properties. Here, we present photoluminescence (PL) spectroscopy, time-resolved terahertz spectroscopy (TRTS), timeresolved photoluminescence (TRPL) spectroscopy, and cyclic voltammetry (CV) measurements of enargite thin films. The results indicate promising defect characteristics with minority carrier lifetimes on the order of ns, and band alignments suggest that buffer layers besides CdS must be developed to achieve high efficiency Cu 3 AsS 4 solar cells.

14 SOLAR ENERGY↗
DOE OSTI2025

Metal-Insulation REBCO Pancake Coil With Solder Surface Shunt: Testing and Modeling

Rare-earth barium copper oxide (REBCO) high-temperature superconducting (HTS) magnets can generate very high magnetic fields with superior engineering current density and robust mechanical integrity. The no-insulation (NI) winding technique, including its metal-insulation (MI) variant, enables “self-protection” against localized overheating through inter-turn current sharing, improving defect tolerance and allowing temporary current overloads. In REBCO pancake coils, the current-sharing path is predominantly confined to the edges of the REBCO tapes due to insulating buffer layers. Applying a surface shunt using solder can effectively enhance current sharing in NI/MI coils via the REBCO tape edges. Here, in this paper, we present both experimental and numerical research on the current distribution in surface-shunt metal-insulation (SSMI) REBCO pancake coils. We tested a stainless steel co-wound MI REBCO double-pancake coil, before and after applying a soldered surface shunt, in a saturated liquid nitrogen bath. The SSMI coil was modeled using the H-formulation and rotated anisotropic resistivity to study its dynamic behavior, including inter-turn current sharing and intra-turn screening currents. Benchmarked by experimental data, the numerical model is able to study the defect tolerance of the SSMI coil during energization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

(Mg,Mn,Fe,Co,Ni)O: A rocksalt high-entropy oxide containing divalent Mn and Fe

High-entropy oxides (HEOs) have aroused growing interest due to fundamental questions relating to their structure formation, phase stability, and the interplay between configurational disorder and physical and chemical properties. Introducing Fe(ιι) and Mn(ιι) into a rocksalt HEO is considered challenging, as theoretical analysis suggests that they are unstable in this structure under ambient conditions. Here, we develop a bottom-up method for synthesizing Mn- and Fe-containing rocksalt HEO (FeO-HEO). We present a comprehensive investigation of its crystal structure and the random cation-site occupancy. We show the improved structural robustness of this FeO-HEO and verify the viability of an oxygen sublattice as a buffer layer. Compositional analysis reveals the valence and spin state of the iron species. We further report the antiferromagnetic order of this FeO-HEO below the transition temperature ~218 K and predict the conditions of phase stability of Mn- and Fe-containing HEOs. Our results provide fresh insights into the design and property tailoring of emerging classes of HEOs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Systematic electronic structure in the cuprate parent state from quantum many-body simulations

The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective low-energy models and apply it to gain a detailed microscopic understanding across a family of cuprate superconducting materials in their parent undoped states. We uncover microscopic trends in the electron correlations and reveal the link between the material composition and magnetic energy scales through a many-body picture of excitation processes involving the buffer layers. Our work illustrates a path toward a quantitative and reliable understanding of more complex states of correlated materials at the ab initio many-body level.

Science & Technology - Other Topics↗
DOE OSTI2026

Optical suppression of defect-related photoluminescence in GeSn

Reports of photoluminescence from GeSn grown on Ge substrates by molecular beam epitaxy have been limited. We find that one limiting factor to observing photoluminescence is due to localized defect states marked by photoluminescence at 2400 nm and originating from the Ge substrate and buffer layer. In this study, we report on an optical study utilizing doped Ge(001) substrates to effectively suppress defect-related photoluminescence in GeSn layers by filling localized defect trap states. For this experiment, a GeSn layer with Sn content up to 10.5 ± 0.5% was grown on a doped Ge(001) substrate. Analysis of the physics of the photoluminescence spectrum collected from the GeSn thin film shows an emission at the expected wavelength of 2300 nm for 10.5 ± 0.5% Sn content and the absence of the typically observed defect-related signal at 2400 nm. This understanding is further confirmed using short-pulse optical excitation of the GeSn grown on undoped Ge substrates.

Chemical vapor deposition↗
DOE OSTI2020

Development of High-QE GaN Photodectors for Liquid Noble Particle Detectors

Detection of the handful of photons generated when a dark matter particle interacts in a liquid Xenon detector requires a new type of photodetector with very high detection efficiency at ultraviolet wavelengths, very low radioactive backgrounds, and essentially no measureable readout noise (achieved with devices with high intrisic gain). Such devices would find wide applicability to not only high energy physics experiments, but to a number of commercial applications including, e.g., biomedical imaging of fluorescent tags. We developed photodetectors based on amorphous GaN thin film structures (photocathodes) grown by molecular beam epitaxy on quartz windows. We also developed approaches to integrate these photocathode device structures with vacuum electron multipliers. All materials and fabrication techniques were developed to minimize radioactive backgrounds in materials, so these detectors could be used for very low count rate experiments, such as the future liquid-Xenon dark matter detectors, and future liquid-Argon neutrino detectors. We demonstrated growth of very high quantum efficiency amorphous GaN cathodes grown on a number of different substrates (Stainless steel, p-Silicon) reaching detection efficiencies of 80% at 220nm. The key to this growth was to use nitrogen plasma-assistend MBEs and very low growth temperatures. We also discovered that thinner structures (e.g.,40nm a-GaN thin films) had the best performance. We successfully demonstrated techniques for the vacuum transfer of these photocathode structures to a novel chamber that used hydraulics and bellow to form a cold indium bond needed to integrate these cathodes into sealed-tube devices. A complete, stand-along, device could not be completed during this proposal period due to difficulties in growing structures on the thick quartz window. Subsequent work is aimed at addressing this difficulty, by growing a buffer layer on the quartz substrate.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Safety Testing and Destructive Examination of AGR-2 UO 2 Compact 3-1-1

Post-irradiation examination and elevated-temperature safety testing are being performed on compacts from the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program’s second irradiation experiment (AGR-2). The compacts in the AGR-2 irradiation experiment held either tristructural isotropic (TRISO)-coated particles containing uranium oxide fuel kernels (UO 2 ) or TRISO-coated particles containing fuel kernels with both uranium carbide and uranium oxide phases (UCO). In UO 2 TRISO particles, oxygen released by uranium fission can react with the surrounding carbon in the buffer layer to form carbon monoxide (CO). Excess CO can lead to various irradiation performance issues under certain operating conditions, such as pressure-induced fracture, kernel migration, and silicon carbide (SiC) corrosion. In UCO TRISO particles, CO formation is reduced because the chemical potential for oxidation of uranium carbide is lower than for oxidation of carbon.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Investigating Local Carrier Dynamics in PERC Patterned CdTe Solar Cells

Remarkable progress has been achieved in CdTe photovoltaics (PVs) to further improve cell performance while reducing manufacturing costs. Researchers optimized the front contact that leads the short-circuit current density (J sc ) over 31mA/cm 2 (e.g., (Zn, Mg)O buffer layer and/or alloying CdTe with Se). Reese et al. reported an open-circuit voltage (V oc ) over 1 V with group-V doped single crystal, showing the feasibility of increasing V oc in CdTe PV that is fixed to less than 900 mV in most cases. Recent studies suggested that the V oc improvement in polycrystalline CdTe PVs requires well-passivated back contact. One possible strategy is to use CdMgTe alloy (E g > 1.8 eV), where the band-gap offset (ΔE CB ≈ 0.2 eV) reflects minority carrier electrons, thereby decreasing surface recombination. Another strategy is to utilize a stable Al 2 O 3 layer as an electron reflector; experimental works confirmed the improved performance with a conformal Al 2 O 3 layer. In this configuration, the precise control of Al 2 O 3 (≈1 nm) over the entire CdTe layer is essential because the J sc greatly depends on the tunneling current. While promising, both CdMgTe and Al 2 O 3 passivation on CdTe introduce unfavorable valence band offset that blocks the hole transport. Kephart et al. proposed a patterned passixc vation layer (≈ 20 nm Al 2 O 3 ) with point contacts (≈ 3 μm in diameter) that extract hole carriers. This configuration is similar to the passive emitter and rear contact (PERC) design that has been extensively studied in Si PVs. While remarkably high carrier lifetime and photoluminescence (> 10 X) were measured, consistent improvement in V oc and efficiency in this CdTe PERC were not yet observed. At this time, it is unclear how the surface potential is distributed in the presence of patterned Al 2 O 3 reflectors and how this additional field impacts the PV performance for Cu-doped and group-V doped CdTe PERC devices. To tackle this challenge, we develop robust nanofabrication and characterization platform to study CdTe PERC devices consisting of a patterned Al 2 O 3 layer on CdSe( 1-x )Te x (Cu-doped, GrV-doped; x = 0 to 1; CST). First Solar supplies high-quality CST materials. The dark and light I-Vs under 1-sun illumination are extracted for a series of each set of devices. We perform quantitative and qualitative PV analysis for a series of Cu-doped and Gr-V doped PERC devices, showing notably different V oc changes for GrV-doped compared to Cu-doped PERC devices. This project attempts to produce individual contacts on single grains and grain boundaries to measure lateral transport. As a model system, we use a CdSe( 1-x )Te x film on glass prepared by a colossal grain growth (CGG) technique at National Renewable Research Laboratories (NREL). Our preliminary results confirm that intergranular transport is hindered by the electrical barrier formed near grain boundaries. The PERC fabrication and the lateral transport measurement platform developed in this project can easily be applied to other types of advanced CdSe( 1-x )Te x architectures to better understand local photocarrier transport, in turn, providing the fundamental knowledge to improve the performance of CdTe PVs.

14 SOLAR ENERGY↗
DOE OSTI2024

Archive of AGR-5/6/7 Particle Radiographs for Identification of Particles with Defective IPyC

As a part of fuel quality control characterization, 2D radiographs of large numbers of particles produced by the Advanced Gas Reactor Fuel Development and Qualification (AGR) Program’s AGR-5/6/7 irradiation were acquired. These radiographs were used for the identification of particles with excessive uranium dispersion from the kernel into the surrounding buffer layer caused by chlorine infiltration through a defective inner pyrolytic carbon (IPyC) layer during silicon carbide (SiC) deposition. Additional features of interest associated with fabrication anomalies were also catalogued. Raw radiography images, along with the noted defective IPyC defects found by analysis at Oak Ridge National Laboratory are reported herein.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
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↗