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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Atomic-Scale View of Redox Induced Changes for Monolayer MoO x on α-TiO 2 (110) with Chemical-State Sensitivity

Supported molybdenum oxide (MoO x ) plays an important role in catalytic transformations from alcohol dehydrogenation to transesterification. During these reactions, Mo and oxygen surface species undergo structural and chemical changes. A detailed, chemical-state specific, atomic-scale structural analysis of the catalyst under redox conditions is important for improving catalytic properties. In this study, monolayer of MoO x grown on α-TiO 2 (110) by atomic-layer deposition is analyzed by X-ray standing wave (XSW) excited X-ray photoelectron spectroscopy (XPS). The chemical shifts for Mo 2p 3/2 and O 1s peaks are used to distinguish Mo 6+ from Mo 4+ and surface O from bulk O. Excitation of XPS by XSW allows pin-pointing the location of these surface species relative to the underlying substrate lattice. Finally, measured 3D composite atomic density maps for the oxidized and reduced interfaces compare well with our density functional theory models, and collectively create a unique view of the redoxdriven dynamics for this complex catalytic structure.

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

In Situ Visualization of the Pinning Effect of Planar Defects on Li Ion Insertion

Longevity of Li ion batteries strongly depends on the interaction of transporting Li ions in electrode crystals with defects. However, detailed interactions between the Li ion flux and structural defects in the host crystal remain obscure due to the transient nature of such interactions. Here, by in situ transmission electron microscopy and density function theory calculations, we reveal how the diffusion pathways and transport kinetics of a Li ion can be affected by planar defects in a tungsten trioxide lattice. We uncover that changes in charge distribution and lattice spacing along the planar defects disrupt the continuity of ion conduction channels and dramatically increase the energy barrier of Li diffusion, thus, arresting Li ions at the defect sites and twisting the lithiation front. In conclusion, the atomic-scale understanding holds critical implications for rational interface design in solid-state batteries and solid oxide fuel cells.

25 ENERGY STORAGE↗
DOE OSTI2018

Synergistically Enhancing the Therapeutic Effect of Radiation Therapy with Radiation Activatable and Reactive Oxygen Species-Releasing Nanostructures

Nanoparticle-based radio-sensitizers can amplify the effects of radiation therapy on tumor tissue even at relatively low concentrations while reducing the potential side effects to healthy surrounding tissues. In this study, we investigated a hybrid anisotropic nanostructure, composed of gold (Au) and titanium dioxide TiO 2 , as a radio-sensitizer for radiation therapy of triple negative breast cancer (TNBC). In contrast to other gold-based radio sensitizers, dumbbell-like Au-TiO 2 nanoparticles (DATs) show a synergistic therapeutic effect on radiation therapy, mainly because of strong asymmetric electric coupling between the high atomic number metals and dielectric oxides at their interfaces. The generation of secondary electrons and reactive oxygen species (ROS) from DATs triggered by X-ray irradiation can significantly enhance the radiation effect. After endocytosed by cancer cells, DATs can generate a large amount of ROS under X-ray irradiation, eventually inducing cancer cell apoptosis. Significant tumor growth suppression and overall improvement in survival rate in a TNBC tumor model have been successfully demonstrated under DATs uptake for a radio-sensitized radiation therapy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Defect-Mediated Phase Transformation in Anisotropic Two-Dimensional PdSe 2 Crystals for Seamless Electrical Contacts

The failure to achieve stable Ohmic contacts in two-dimensional material devices currently limits their promised performance and integration. Here we demonstrate that a phase transformation in a region of a layered semiconductor, PdSe 2 , can form a contiguous metallic Pd 17 Se 15 phase, leading to the formation of seamless Ohmic contacts for field-effect transistors. This phase transition is driven by defects created by exposure to an argon plasma. Cross-sectional scanning transmission electron microscopy is combined with theoretical calculations to elucidate how plasma-induced Se vacancies mediate the phase transformation. The resulting Pd 17 Se 15 phase is stable and shares the same native chemical bonds with the original PdSe2 phase, thereby forming an atomically sharp Pd 17 Se 15 /PdSe 2 interface. Furthermore, these Pd 17 Se 15 contacts exhibit a low contact resistance of ~0.75 kΩ μm and Schottky barrier height of ~3.3 meV, enabling nearly a 20-fold increase of carrier mobility in PdSe 2 transistors compared to that of traditional Ti/Au contacts. This finding opens new possibilities in the development of better electrical contacts for practical applications of 2D materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Twinning-like lattice reorientation without a crystallographic twinning plane

Twinning on the {$10\bar{1}2$} plane is a common mode of plastic deformation for hexagonal-close-packed metals. Here we report, by monitoring the deformation of submicron-sized single-crystal magnesium compressed normal to its prismatic plane with transmission electron microscopy, the reorientation of the parent lattice to a ‘twin’ lattice, producing an orientational relationship akin to that of the conventional {$10\bar{1}2$} twinning, but without a crystallographic mirror plane, and giving plastic strain that is not simple shear. Aberration corrected transmission electron microscopy observations reveal that the boundary between the parent lattice and the ‘twin’ lattice is composed predominantly of semi-coherent basal/ prismatic interfaces instead of the {$10\bar{1}2$} twinning plane. The migration of this boundary is dominated by the movement of these interfaces undergoing basal/prismatic transformation via local rearrangements of atoms. This newly discovered deformation mode by boundary motion mimics conventional deformation twinning but is distinct from the latter and, as such, broadens the known mechanisms of plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Defect-driven selective metal oxidation at atomic scale

Nanoscale materials modified by crystal defects exhibit significantly different behaviours upon chemical reactions such as oxidation, catalysis, lithiation and epitaxial growth. However, unveiling the exact defect-controlled reaction dynamics (e.g. oxidation) at atomic scale remains a challenge for applications. Here, using in situ high-resolution transmission electron microscopy and first-principles calculations, we reveal the dynamics of a general site-selective oxidation behaviour in nanotwinned silver and palladium driven by individual stacking-faults and twin boundaries. The coherent planar defects crossing the surface exhibit the highest oxygen binding energies, leading to preferential nucleation of oxides at these intersections. Planar-fault mediated diffusion of oxygen atoms is shown to catalyse subsequent layer-by-layer inward oxide growth via atomic steps migrating on the oxide-metal interface. These findings provide an atomistic visualization of the complex reaction dynamics controlled by planar defects in metallic nanostructures, which could enable the modification of physiochemical performances in nanomaterials through defect engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Effects of atomic disorder on impact ionization rate in silicon nanodots

We theoretically investigate effects of atomic disorder existing near the Si/SiO{sub 2} interfaces on the impact ionization rate of a Si nanodot (SiND). We find that the impact ionization rate of a disordered SiND becomes higher near the threshold energy and approaches that of an ideal SiND for higher energy region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The physics and chemistry of the Schottky barrier height

The formation of the Schottky barrier height (SBH) is a complex problem because of the dependence of the SBH on the atomic structure of the metal-semiconductor (MS) interface. Existing models of the SBH are too simple to realistically treat the chemistry exhibited at MS interfaces. This article points out, through examination of available experimental and theoretical results, that a comprehensive, quantum-mechanics-based picture of SBH formation can already be constructed, although no simple equations can emerge, which are applicable for all MS interfaces. Important concepts and principles in physics and chemistry that govern the formation of the SBH are described in detail, from which the experimental and theoretical results for individual MS interfaces can be understood. Strategies used and results obtained from recent investigations to systematically modify the SBH are also examined from the perspective of the physical and chemical principles of the MS interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Formation and anisotropic magnetoresistance of Co/Pt nano-contacts through aluminum oxide barrier

We report on the observation of anisotropic magnetoresistance (AMR) in vertical asymmetric nano-contacts (NCs) made through AlO{sub x} nano-oxide layer (NOL) formed by ion-assisted oxidation method in the film stack of Co/AlO{sub x}-NOL/Pt. Analysis of NC formation was based on in situ conductive atomic force microscopy and transmission electron microscopy. Depending on the purity of NCs from Al contamination, we observed up to 29% AMR ratio at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

First principles study of metal contacts to monolayer black phosphorous

Atomically thin layered black phosphorous (BP) has recently appeared as an alternative to the transitional metal dichalcogenides for future channel material in a metal-oxide-semiconductor transistor due to its lower carrier effective mass. Investigation of the electronic property of source/drain contact involving metal and two-dimensional material is essential as it impacts the transistor performance. In this paper, we perform a systematic and rigorous study to evaluate the Ohmic nature of the side-contact formed by the monolayer BP (mBP) and metals (gold, titanium, and palladium), which are commonly used in experiments. Employing the Density Functional Theory, we analyse the potential barrier, charge transfer and atomic orbital overlap at the metal-mBP interface in an optimized structure to understand how efficiently carriers could be injected from metal contact to the mBP channel. Our analysis shows that gold forms a Schottky contact with a higher tunnel barrier at the interface in comparison to the titanium and palladium. mBP contact with palladium is found to be purely Ohmic, where as titanium contact demonstrates an intermediate behaviour.

36 MATERIALS SCIENCE↗
DOE OSTI2015

AlN texturing and piezoelectricity on flexible substrates for sensor applications

We show that AlN-based piezocapacitors with relatively high piezoelectric coefficient (d{sub 33}) values (3–4 pC/N) can be fabricated on polyimide (PI) substrates at 160 °C or even at room temperature by sputtering processes. With respect to PI, a reduction of the piezoelectric performances was observed on polyethylene naphthalate (PEN). With the same approach, a d{sub 33} value as high as 8 pC/N was achieved on rigid substrates (SiO{sub 2}/Si). In all cases, a thin Al buffer layer was deposited, immediately before AlN, without breaking the vacuum in the deposition chamber, in order to preserve the interface from contaminations that would obstruct the optimal atomic stratification with the desired [0001] growth axis. The piezoelectric behavior was thus correlated to the degree of texturing of the AlN layer through the evaluation of the XRD texturing coefficients and to the morphology by means of AFM analyses. We show that a high level of roughness introduced by the PEN substrate, coupled with the effect of the substrate flexibility on the piezoelectric coefficient, reduces the impact of the AlN texturing on the d{sub 33} values.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Perspective: Rapid synthesis of complex oxides by combinatorial molecular beam epitaxy

In this study, the molecular beam epitaxy(MBE) technique is well known for producing atomically smooth thin films as well as impeccable interfaces in multilayers of many different materials. In particular, molecular beam epitaxy is well suited to the growth of complex oxides, materials that hold promise for many applications. Rapid synthesis and high throughput characterization techniques are needed to tap into that potential most efficiently. We discuss our approach to doing that, leaving behind the traditional one-growth-one-compound scheme and instead implementing combinatorial oxide molecular beam epitaxy in a custom built system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Strain management of AlGaN-based distributed Bragg reflectors with GaN interlayer grown by metalorganic chemical vapor deposition

We report the crack-free growth of a 45-pair Al{sub 0.30}Ga{sub 0.70}N/Al{sub 0.04}Ga{sub 0.96}N distributed Bragg reflector (DBR) on 2 in. diameter AlN/sapphire template by metalorganic chemical vapor deposition. To mitigate the cracking issue originating from the tensile strain of Al{sub 0.30}Ga{sub 0.70}N on GaN, an AlN template was employed in this work. On the other hand, strong compressive strain experienced by Al{sub 0.04}Ga{sub 0.96}N favors 3D island growth, which is undesired. We found that inserting an 11 nm thick GaN interlayer upon the completion of AlN template layer properly managed the strain such that the Al{sub 0.30}Ga{sub 0.70}N/Al{sub 0.04}Ga{sub 0.96}N DBR was able to be grown with an atomically smooth surface morphology. Smooth surfaces and sharp interfaces were observed throughout the structure using high-angle annular dark-field imaging in the STEM. The 45-pair AlGaN-based DBR provided a peak reflectivity of 95.4% at λ = 368 nm with a bandwidth of 15 nm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mitigation of birefringence in cavity-based quantum networks using frequency-encoded photons

Atom-cavity systems offer unique advantages for building large-scale distributed quantum computers by providing strong atom-photon coupling while allowing for high-fidelity local operations of atomic qubits. However, in prevalent schemes where the photonic state is encoded in polarization, cavity birefringence introduces an energy splitting of the cavity eigenmodes and alters the polarization states, thus limiting the fidelity of remote entanglement generation. To address this challenge, we propose a scheme that encodes the photonic qubit in the frequency degree-of-freedom. The scheme relies on resonant coupling of multiple transverse cavity modes to different atomic transitions that are well-separated in frequency. We numerically investigate the temporal properties of the photonic wavepacket, two-photon interference visibility, and atom-atom entanglement fidelity under various cavity polarization-mode splittings and find that our scheme is less affected by cavity birefringence. Finally, we propose practical implementations in two trapped ion systems, using the fine structure splitting in the metastable D state of 40 Ca + , and the hyperfine splitting in the ground state of 225 Ra + . Furthermore, our study presents an alternative approach for cavity-based quantum networks that is less sensitive to birefringent effects, and is applicable to a variety of atomic and solid-state emitter-cavity interfaces.

Cavity quantum electrodynamics↗
DOE OSTI2024

Material and Interface Engineering Strategies to Mitigate Decoherence in Superconducting Qubits

While significant strides have been made to increase the coherence time of superconducting qubits, further advancements are essential for realizing scalable quantum computing. Decoherence is often a result of loss and noise stemming from two-level systems and excess quasiparticles, arising due to material defects, fabrication processes, and ambient exposure, particularly at surfaces and interfaces. Our recent efforts to mitigate these decoherence mechanisms have employed a variety of strategies, including low-loss surface encapsulation materials, advanced substrate preparation techniques, modifications to metal film growth, and the development of novel fabrication processes. The structural and chemical properties of materials, surfaces, and interfaces are studied using scanning probe microscopy, electron microscopy, photoelectron spectroscopy, mass spectrometry, and X-ray diffraction, which is correlated to device performance metrics, including superconducting resonator internal quality factor and qubit T1 time. This information is used to identify and understand material sources of loss and their origins in the device fabrication process. Through multi-institution efforts within SQMS we have identified the loss mechanism of interstitial hydrogen in niobium-based devices and shown how standard fabrication processes introduce these hydrides, developing strategies to mitigate their formation.1 Furthermore, we have characterized the metal-substrate interface, including the loss of niobium-silicides formed at that interface, and developed silicon surface treatments that reduce atomic scale roughness and oxygen content at the metal-substrate and Josephson junction interfaces.2-4 By developing the connection between materials properties and the overall performance of superconducting quantum circuitry, we can develop fabrication strategies to mitigate material losses, thus supporting the ongoing efforts to enhance coherence time in superconducting quantum devices. 1. Torres-Castanedo, C. G.*, Goronzy, D. P.*, et al., Adv. Funct. Mater., 2401365 (2024) 2. Lu, X., et al., Phys. Rev. Materials 6, 064402 (2022) 3. Berti, G., Appl. Phys. Lett. 122, 192605 (2023) 4. Kopas, C. J., Goronzy, D. P., et al., arXiv:2408.02863 (2024)

Goronzy, Dominic P.↗
NASA NTRS1979

Friction and wear of single-crystal manganese-zinc ferrite

Sliding friction experiments were conducted with single crystal manganese-zinc ferrite in contact with itself and with transition metals. Results indicate mating highest atomic density directions (110) on matched crystallographic planes exhibit the lowest coefficient of friction, indicating that direction is important in the friction behavior of ferrite. Matched parallel high atomic density planes and crystallographic directions at the interface exhibit low coefficients of friction. The coefficients of friction for ferrite in contact with various metals are related to the relative chemical activity of these metals. The more active the metal, the higher the coefficient of friction. Cracking and the formation of hexagon- and rectangular-shaped platelet wear debris due to cleavages of (110) planes are observed on the ferrite surfaces as a result of sliding.

Miyoshi, K.↗
NASA NTRS1979

Friction and wear of single-crystal manganese-zinc ferrite

Sliding friction experiments were conducted with single-crystal manganese-zinc ferrite in contact with itself and with transition metals. Results indicate mating highest atomic density directions (110 line type) on matched crystallographic planes exhibit the lowest coefficient of friction indicating that direction is important in the friction behavior of ferrite. Matched parallel high atomic density planes and crystallographic directions at the interface exhibit low coefficients of friction. The coefficients of friction for ferrite in contact with various metals are related to the relative chemical activity of these metals. The more active the metal, the higher the coefficient of friction. Cracking and the formation of hexagon- and rectangular-shaped platelet wear debris due to cleavages are observed on the ferrite surfaces as a result of sliding.

Miyoshi, K.↗
DOE OSTI2016

Density functional theory based study of chlorine doped WS{sub 2}-metal interface

Investigation of a transition metal dichalcogenide (TMD)-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors. In this work, we employ the Density Functional Theory calculations to analyze the modulation of the electronic structure of monolayer WS{sub 2} with chlorine doping and the relative changes in the contact properties when interfaced with gold and palladium. We initially examine the atomic and electronic structures of pure and doped monolayer WS{sub 2} supercell and explore the formation of midgap states with band splitting near the conduction band edge. Further, we analyze the contact nature of the pure supercell with Au and Pd. We find that while Au is physiosorbed and forms n-type contact, Pd is chemisorped and forms p-type contact with a higher valence electron density. Next, we study the interface formed between the Cl-doped supercell and metals and observe a reduction in the Schottky barrier height (SBH) in comparison to the pure supercell. This reduction found is higher for Pd in comparison to Au, which is further validated by examining the charge transfer occurring at the interface. Our study confirms that Cl doping is an efficient mechanism to reduce the n-SBH for both Au and Pd, which form different types of contact with WS{sub 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗