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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A pathway to synthesizing single-crystal Fe and FeCr films

Nuclear reactor environments provide a unique scientific and engineering challenge wherein materials must tolerate prolonged exposure to concurrent irradiation, elevated temperatures, and corrosive media. However, uncontrolled variability in material composition and structure often prohibits truly single-variable experiments that can reveal basic aspects of environmental damage. Here, Magnetron sputtering is used to provide a more controlled model system for these fundamental studies, yielding reproducible single-crystal Fe and FeCr thin films containing 8 and 18 at.% Cr. Electron microscopy is used to determine the systematic correlations between growth conditions and the resulting film microstructure and surface morphology. It is found that the substrate temperature and applied radio frequency (RF) bias can be tuned to obtain consistent homogeneous and single crystal films with a minimal amount of Ar impurities from the RF bias process. Epitaxial, single-crystal Fe films are obtained on MgO substrates at 500 °C with 10 Watt (W) RF bias deposition. However, when Cr is alloyed with Fe, higher substrate temperatures (600 °C) and applied RF biases (15 W) are required to achieve a similar epitaxial single-crystal FeCr film. Accelerated molecular dynamics simulations reveal that Cr impedes surface transport, explaining the need for higher temperature and bias during the growth of the Cr-bearing films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Deposition-controlled phase separation in CuNb metallic alloys

Vapor co-deposited metal nanocomposites with immiscible components have shown to have several superior properties including mechanical performance, radiation tolerance, and enhanced functionalities. The morphology and structural design of these nanocomposites are important in determining the expression of these properties. The conditions used to deposit thin film nanocomposites are the governing factors in determining the final nanostructure. In this work, we link the effects of process gas pressure, substrate temperature, and sputtering target power on resultant Cu/Nb thin film nanostructures. Here, we find that for films with equiatomic phase fractions of Cu and Nb, inhomogeneous precipitate segregation dominated the structure at lower substrate temperature depositions while higher temperatures distributed the Cu and Nb phases more uniformly. Increasing process gas pressure during deposition lead to a spatially homogeneous, nanocrystalline structure of Cu/Nb. In situ annealing of this sample shows that the phase separated morphology of the two immiscible materials depends on the initial composition. Finally, compositions of Cu and Nb that were highly disparate lead to interface segregation of the minority phase. The morphological evolution observed in the Cu/Nb system is compatible with modified structural zone models for immiscible thin film systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Preventing native oxide formation in niobium thin films through platinum encapsulation

Superconducting transmon qubits are a key technology in quantum computing, with niobium (Nb) widely used due to its favorable superconducting properties and compatibility with scalable fabrication. However, the performance of Nb-based qubits is hindered by two-level systems (TLS), which arise predominantly from native oxide layers at surfaces and interfaces. These oxides and suboxides form rapidly in air and contribute significantly to decoherence by introducing dielectric losses. While various mitigation strategies, including thermal-annealing, chemical-etching, and nitrogen plasma treatment, have been explored, many are challenging to integrate into large-scale manufacturing due to complexity and instability in ambient conditions. In this study, we investigate the structural, chemical, and superconducting properties of room-temperature sputtered Nb thin films grown on sapphire substrates. We focus on a surface protection strategy using noble metal encapsulation with platinum (Pt) to suppress oxides and reduce TLS-related losses. Structural and chemical characterization were performed using X-ray diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy. Superconducting properties were measured using a physical property measurement system. Results demonstrate that Pt encapsulation effectively suppresses surface oxidation and mitigates its detrimental impact on superconducting performance. In conclusion, this approach offers a promising path toward enhancing the coherence of Nb-based qubits while remaining compatible with scalable-fabrication processes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Thin Film Synthesis of Semiconductors in the Mg–Sb–N Materials System

Nitrides feature many interesting properties, such as a wide range of bandgaps suitable for optoelectronic devices including light-emitting diodes (LEDs), and piezoelectric response used in microelectromechanical systems (MEMS). Nitrides are also significantly underexplored compared to oxides and other chemistries, with many being thermochemically metastable, sparking interest from a basic science point of view. This paper reports on experimental and computational exploration of the Mg-Sb-N material system, featuring both metastable materials and semiconducting properties. Using sputter deposition, we discovered a new Mg 2 SbN 3 nitride with a wurtzite-derived crystal structure, and synthesized the antimonide-nitride Mg 3 SbN with an antiperovskite crystal structure for the first time in thin film form. Theoretical calculations indicate that Mg 2 SbN 3 is metastable and has properties relevant to LEDs and MEMS, whereas Mg 3 SbN has a large dielectric constant (28ε o ) and low hole effective masses (0.9m o ), of interest for photovoltaic solar cell absorbers. The experimental solar-matched 1.3 eV optical absorption onset of the Mg 3 SbN antiperovskite agrees with the theoretical prediction (1.3 eV direct, 1.1 eV indirect), and with the measurements of room-temperature near-bandgap photoluminescence. Furthermore, these results make an important contribution towards understanding semiconductor properties and chemical trends in the Mg-Sb-N materials system, paving the way to future practical applications of these novel materials.

14 SOLAR ENERGY↗
DOE OSTI2025

Topochemical Synthesis and Electronic Structure of High-Crystallinity Infinite-Layer Nickelates on an Orthorhombic Substrate

Superconductivity in infinite-layer nickelates has stirred much research interest, to which questions regarding the nature of superconductivity remain elusive. A critical leap forward to address these intricate questions is through the growth of high-crystallinity infinite-layer nickelates, including the “parent” phase. Here, we report the synthesis of a high-quality thin-film nickelate, NdNiO 2 . This is achieved through the growth of a perovskite precursor phase (NdNiO 3 ) of superior crystallinity on the NdGaO 3 substrate by off-axis RF magnetron sputtering and a low-temperature topochemical reduction using NaH. We observe a nonlinear Hall effect at low temperatures in this “non-doped” phase. We further study the electronic properties using advanced X-ray scattering and first-principles calculations. We observe spectroscopic indications of the enhanced two-dimensionality and a reduced hybridization of Nd 5d and Ni 3d orbitals. These findings unlock new pathways for preparing high-quality infinite-layer nickelates and provide new insights into the intrinsic features of these compounds.

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

Ultrathin Ruthenium Films on Graphene Buffered SiO 2 via Quasi Van der Waals Epitaxy

In this study, we demonstrate a quasi van der Waals epitaxy approach to prepare single crystalline Ru ultrathin film on large scale, monolayer graphene. Physical and epitaxial properties of bulk, near surface and surface of ultrathin Ru films were comprehensively studied using various structural, morphological, compositional, and electrical characterization techniques. Here, we confirm that Ru can epitaxially grow on single, monolayer graphene using magnetron sputtering at elevated temperature of 600 °C. The epitaxial Ru films with film thickness ranging from 94.2 nm down to 3.9 nm show the (0001) out-of-plane orientation. The epitaxial relationships between Ru and graphene are out-of-plane Ru(0001) || graphene(0001) and in-plane Ru[$11\bar20$] || graphene[$11\bar20$]. All the Ru films show smooth surfaces with root-mean-square roughness less than 0.8 nm and have negligible oxide layer on the surfaces. The Ru films on graphene demonstrate significantly reduced electrical resistivity comparing to their counterpart grown on bare SiO 2 , which show polycrystalline nature. For 7.1 to 3.9 nm film thicknesses, the resistivity of Ru on graphene shows 38 to 45% resistivity decrease from that of Ru film on bare SiO 2 without graphene. Our observations suggest the existence of the above-classical van der Waals interaction between Ru and graphene. On the other hand, graphene is capable of effectively blocking the inter-diffusion/interaction between Ru and SiO 2 during a 1000 °C annealing process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

WO 3 /CuWO 4 Ratio Controls Open-Circuit Photovoltage and Photocurrent in Type II Heterojunction Solar Fuel Photoelectrodes

WO 3 /CuWO 4 photoelectrodes for the oxygen evolution reaction benefit from a type II heterojunction for charge separation. However, the impact of the WO 3 /CuWO 4 ratio on the photocurrent and the photovoltage is not clear. To probe the effect of composition, Cu x W 1-x O y thin films with variable W:Cu ratio were prepared on FTO by reactive magnetron co-sputtering of W and Cu, followed by air annealing at 500ºC. EDS, XRD, Rietveld refinement, and Raman spectroscopy confirm the presence of crystalline WO 3 and CuWO 4 in the W rich films and increasing amounts of amorphous copper oxides in the Cu rich films. Bandgaps were determined by optical absorption spectroscopy, surface photovoltage spectroscopy (SPS), and photoaction spectra and are found to decrease from 2.7 eV to 1.2 eV with increasing copper oxide content. SPS reveals n-type semiconductor photoanode behavior for WO 3 /CuWO 4 samples and p-type photocathode behavior for CuO x rich films. Photoelectrochemical experiments confirm stable water oxidation with Faraday efficiency near unity for all W rich films and photocurrents that are increasing with CuWO 4 content. Optimal performance is seen for WO 3 /CuWO 4 mixed phases containing 47-75 mass% CuWO 4 . These compositions maximize charge separation at the type II heterojunction interface between the two materials. Additionally, according to incident photon to current efficiency (IPCE) data, the WO 3 improves photon conversion below 350 nm, while CuWO 4 improves conversion at 450-525 nm. Overall, this work shows for the first time how the WO 3 /CuWO 4 ratio controls the photovoltage and the photocurrent in type II heterojunction solar fuel photoelectrodes, and how copper oxides in the copper rich films severely degrade the performance. Furthermore, these results are useful in the context of bulk-heterojunction electrodes for the conversion of solar energy into fuels.

CuWO4↗
DOE OSTI2023

Stability Criteria for Self-Propagating Reaction Waves in Co/Al Multilayers

The propagation of self-sustained formation reactions in sputter-deposited Co/Al multilayers is known to exhibit a design-dependent instability. Multilayers having thin bilayers (<55 nm period) exhibit stable propagating waves, whereas those with a larger period react unstably. The specific two-dimensional (2D) instability observed involves the transverse propagation of a band in front of a stalled front commonly referred to as a “spin band.” Previous finite-element studies have shown that these instabilities are thermodynamically driven by the forward conduction of heat away from the flame front. However, the magnitude of that loss is inherently tied to the bilayer design in traditional bimetallic multilayers, which couples any proposed stability criteria to a varying critical diffusion distance. Here, this work utilizes a recently developed class of materials known as “inert-mediated reactive multilayers” to decouple the thermodynamic and kinetic contributions to propagating wave stability by reducing the stored chemical energy density in normally stable bilayer designs. By depositing an inert product phase (B2-CoAl) within the mid-plane of Co and Al reactant layers, spin instabilities arise as a function of both diluted volume and critical diffusion distance. From there, a stability criterion is determined for Co/Al multilayers based on enthalpy loss from the reaction zone, and its physical significance is explored.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Exploring the First High-Entropy Thin Film Libraries: Composition Spread-Controlled Crystalline Structure

Thin films of two types of high-entropy oxides (HEOs) have been deposited on 76.2 mm Si wafers using combinatorial sputter deposition. In one type of the oxides, (MgZnMnCoNi)O x , all the metals have a stable divalent oxidation state and similar cationic radii. In the second type of oxides, (CrFeMnCoNi)O x , the metals are more diverse in the atomic radius and valence state, and have good solubility in their sub-binary and ternary oxide systems. Therefore, the resulting HEO thin films were characterized using several high-throughput analytical techniques. The microstructure, composition, and electrical conductivity obtained on defined grid maps were obtained for the first time across large compositional ranges. The crystalline structure of the films was observed as a function of the metallic elements in the composition spreads, that is, the Mn and Zn in (MgZnMnCoNi)O x and Mn and Ni in (CrFeMnCoNi)O x . The (MgZnMnCoNi)O x sample was observed to form two-phase structures, except single spinel structure was found in (MgZnMnCoNi)O x over a range of Mn > 12 at. % and Zn < 44 at. %, while (CrFeMnCoNi)O x was always observed to form two-phase structures. Composition-controlled crystalline structure is not only experimentally demonstrated but also supported by density function theory calculation.

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

Stability and synthesis across barium tin sulfide material space

The underexplored Ba–Sn–S phase space is explored at various temperatures and cation ratios with combinatorial sputtering, crystallizing rocksalt-derived phases, Ba 2 SnS 4 , and Ba 7 Sn 5 S 15 . These findings are supported by DFT computed phase diagrams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Optical and electrical properties of Cu-based all oxide semi-transparent photodetector

Zero-bias operating Cu oxide-based photodetector was achieved by using large-scale available sputtering method. Cu oxide (Cu{sub 2}O or CuO) was used as p-type transparent layer to form a heterojunction by contacting n-type ZnO layer. All metal-oxide materials were employed to realize transparent device at room temperature and showed a high transparency (>75% at 600 nm) with excellent photoresponses. The structural, morphological, optical, and electrical properties of Cu oxides of CuO and Cu{sub 2}O are evaluated in depth by UV-visible spectrometer, X-ray diffraction, scanning electron microscopy, atomic force microscopy, Kelvin probe force microscopy, and Hall measurements. We may suggest a route of high-functional Cu oxide-based photoelectric devices for the applications in flexible and transparent electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Epitaxial growth of In-rich InGaN on yttria-stabilized zirconia and its application to metal–insulator–semiconductor field-effect transistors

We grew In-rich In{sub x}Ga{sub 1-x}N films on yttria-stabilized zirconia (YSZ) substrates at low temperatures by pulsed sputtering deposition. It was found that single-crystal In{sub x}Ga{sub 1-x}N (0.63 ≤ x ≤ 0.82) films can be prepared without significant compositional fluctuations at growth temperatures below 500 °C. It was also found that the electrical properties of InGaN are strongly dependent on In composition, growth temperature, and film polarity. N-channel operation of the metal–insulator–semiconductor field-effect transistor (MISFET) with an ultrathin InGaN channel on the YSZ substrates was successfully demonstrated. These results indicate that an InGaN-based MISFET is a promising device for next-generation high-speed electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The annealing effects on the micro-structure and properties of RuMoC films as seedless barrier for advanced Cu metallization

100 nm thick RuMoC films and 5 nm thick RuMoC films with Cu capping have been deposited on Si(111) by magnetron co-sputtering with Ru and MoC confocal targets. The samples were subsequently annealed at temperatures ranging from 450 to 650 °C in vacuum at a pressure of 3 × 10{sup −4} Pa to study the annealing effects on the microstructures and properties of RuMoC films for advanced seedless Cu metallization applications. The sheet resistances, residual oxygen contents, and microstructures of the RuMoC films have close correlation with the doping contents of Mo and C, which can be easily controlled by the deposition power ratio of MoC versus Ru targets (DPR). When DPR was 0.5, amorphous RuMoC film (marked as RuMoC II) with low sheet resistances and residual oxygen contents was obtained. The fundamental relationship between the annealing temperatures with the microstructures and properties of the RuMoC films was investigated, and a critical temperature point was revealed at about 550 °C where the components and microstructures of the RuMoC II films changed obviously. Results indicated that below 550 °C, the RuMoC II films remained amorphous due to the well-preserved C-Ru and C-Mo bonds. However, above 550 °C, the microstructures of RuMoC II films transformed from amorphous to nano-composite structure due to the breakage of Ru-C bonds, while the supersaturated solid solution MoC segregated out along the grain boundaries of Ru, thus hindering the diffusion of Cu and O atoms. This is the main mechanism of the excellent thermal stability of the RuMoC films after annealing at high temperatures. The results indicated great prospects of amorphous RuMoC films in advanced seedless Cu metallization applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structure and enhanced thermochromic performance of low-temperature fabricated VO 2 /V 2 O 3 thin film

For VO 2 -based smart window manufacture, it is a long-standing demand for high-quality thin films deposited at low temperature. In this paper, the thermochromic films of VO 2 were deposited by a magnetron sputtering method at a fairly low temperature of 250 °C without subsequent annealing by embedding a V 2 O 3 interlayer. V 2 O 3 acts as a seed layer to lower the depositing temperature and buffer layer to epitaxial grow VO 2 film. The VO 2 /V 2 O 3 films display high solar modulating ability and narrow hysteresis loop. Finally, our data can serve as a promising point for industrial production with high degree of crystallinity at a low temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nitride Layer Screening as Carrier-Selective Contacts for Silicon Heterojunction Solar Cells

A three-architecture method for screening new materials' viability as carrier-selective contacts for silicon solar cells is presented. Test-structure solar cells were fabricated with a standard silicon heterojunction contact for the front side, and one of three treatments on the back: bare silicon, intrinsic amorphous silicon (i-aSi:H), or n-type amorphous silicon on an i-aSi:H passivation layer. Then, the candidate contact material of interest was deposited on the back of each test structure and the cells were finished with evaporated Al. By analysing the current-voltage characteristics of each type of architecture, the carrier selectivity and surface passivation quality of novel contact materials or material stacks can be rapidly screened. To demonstrate the utility of this method, we present a preliminary investigation of nitride compounds as electron-selective contacts in silicon solar cells, in particular zinc tin nitride (ZnSnN2), which is naturally n-type and has favourable band alignments with c-Si. ZnSnN2 was deposited by reactive sputtering as an electron contact on each test structure. No passivation was observed, but decent electron-selectivity was observed when in direct contact with the silicon wafer. When combined with intrinsic amorphous silicon, poor performances were obtained with poor selectivity and the occurrence of an S-shape, likely due to insufficient selectivity of the ZTN. Similar results were obtained for 2 nm and 20 nm thick layers, indicating selectivity did not result from the Al over-layer, but was in fact due to the ZTN itself. Overall, this work shows the three-architecture screening method is a useful tool for assessing novel contact materials for silicon heterojunction solar cells.

14 SOLAR ENERGY↗
DOE OSTI2020

Structural and photoelectrochemical properties in the thin film system Cu–Fe–V–O and its ternary subsystems Fe–V–O and Cu–V–O

Thin-film material libraries in the ternary and quaternary metal oxide systems Fe–V–O, Cu–V–O, and Cu–Fe–V–O were synthesized using combinatorial reactive co-sputtering with subsequent annealing in air. Their compositional, structural, and functional properties were assessed using high-throughput characterization methods. Prior to the investigation of the quaternary system Cu–Fe–V–O, the compositions (Fe 61 V 39 )O x and (Cu 52 V 48 )O x with promising photoactivity were identified from their ternary subsystems Fe–V–O and Cu–V–O, respectively. Two Cu–Fe–V–O material libraries with (Cu 29-72 Fe 4-27 V 22-57 )O x and (Cu 11-55 Fe 27-73 V 12-34 )O x composition spread were investigated. Seven mixed ternary and quaternary phase regions were identified: I (α-Cu 3 FeV 6 O 26 /FeVO 4 ), II (Cu 5 V 2 O 10 /FeVO 4 /α-Cu 3 Fe 4 V 6 O 26 ), III (Cu 5 V 2 O 10 ), IV (Cu 5 V 2 O 10 /FeVO 4 , V (FeVO 4 /γ-Cu 2 V 2 O 7 /α-Cu 3 Fe 4 V 6 O 26 ), VI (β-Cu 2 V 2 O 7 /α-Cu 3 Fe 4 V 6 O 26 /FeVO 4 ), and VII (β-Cu 3 Fe 4 V 6 O 26 /FeVO 4 ). Furthermore, in the investigated composition range, two photoactive regions, (Cu 53 Fe 7 V 40 )O x and (Cu 45 Fe 21 V 34 )O x , were identified, exhibiting 103 μ A/cm 2 and 108 μ A/cm 2 photocurrent density for the oxygen evolution reaction at 1.63 V vs reversible hydrogen electrode, respectively. The highest photoactive region (Cu 45 Fe 21 V 34 )O x comprises the dominant α-Cu 3 Fe 4 V 6 O 24 phase and minor FeVO 4 phase. This photoactive region corresponds to having an indirect bandgap of 1.87 eV and a direct bandgap of 2.58 eV with an incident photon-to-current efficiency of 30% at a wavelength of 310 nm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Instrument for in situ hard x-ray nanobeam characterization during epitaxial crystallization and materials transformations

Solid-phase epitaxy (SPE) and other three-dimensional epitaxial crystallization processes pose challenging structural and chemical characterization problems. The concentration of defects, the spatial distribution of elastic strain, and the chemical state of ions each vary with nanoscale characteristic length scales and depend sensitively on the gas environment and elastic boundary conditions during growth. The lateral or three-dimensional propagation of crystalline interfaces in SPE has nanoscale or submicrometer characteristic distances during typical crystallization times. Here, an in situ synchrotron hard x-ray instrument allows these features to be studied during deposition and crystallization using diffraction, resonant scattering, nanobeam and coherent diffraction imaging, and reflectivity. The instrument incorporates a compact deposition system allowing the use of short-working-distance x-ray focusing optics. Layers are deposited using radio-frequency magnetron sputtering and evaporation sources. The deposition system provides control of the gas atmosphere and sample temperature. The sample is positioned using a stable mechanical design to minimize vibration and drift and employs precise translation stages to enable nanobeam experiments. Results of in situ x-ray characterization of the amorphous thin film deposition process for a SrTiO 3 /BaTiO 3 multilayer illustrate implementation of this instrument.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Ferroelectrics everywhere: Ferroelectricity in magnesium substituted zinc oxide thin films

We demonstrate ferroelectricity in Mg-substituted ZnO thin films with the wurtzite structure. Zn 1–x Mg x O films are grown by dual-cathode reactive magnetron sputtering on (111)-Pt // (0001)-Al 2 O 3 substrates at temperatures ranging from 26 to 200 °C for compositions spanning from x = 0 to x = 0.37. X-ray diffraction indicates a decrease in the c-lattice parameter and an increase in the a-lattice parameter with increasing Mg content, resulting in a nearly constant c/a axial ratio of 1.595 over this composition range. Transmission electron microscopy studies show abrupt interfaces between Zn 1–x Mg x O films and the Pt electrode. When prepared at pO 2 = 0.025, film surfaces are populated by abnormally oriented grains as measured by atomic force microscopy for Mg concentrations >29%. Raising pO 2 to 0.25 eliminates the misoriented grains. Optical measurements show increasing bandgap values with increasing Mg content. When prepared on a 200 °C substrate, films display ferroelectric switching with remanent polarizations exceeding 100 μC cm –2 and coercive fields below 3 MVcm –1 when the Mg content is between ~30% and ~7%. Substrate temperature can be lowered to ambient conditions, and when doing so, capacitor stacks show only minor sacrifices to crystal orientation and nearly identical remanent polarization values; however, coercive fields drop below 2 MV/cm. Using ambient temperature deposition, we demonstrate ferroelectric capacitor stacks integrated directly with polymer substrate surfaces.

36 MATERIALS SCIENCE↗