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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A density-functional theory study of the Al/AlOx/Al tunnel junction

The aluminum oxide tunnel junction is a key component of the majority of superconducting quantum devices. For high-quality, reproducible, and scalably manufacturable qubits, the ability to fabricate Josephson junctions (JJs) with a targeted critical current and high uniformity is essential. In this study, we use first-principles modeling to assess fundamental aspects of the atomic structure of both amorphous and crystalline aluminum oxide tunnel junctions and relate the structure to predicted performance metrics. We use modified ab initio molecular dynamics to develop realistic models of the tunnel junction, from which interface roughness and local thickness fluctuations are analyzed in an unbiased manner by training a neural network to identify the boundary between metal and oxide. We show that the effective thickness of the insulating part of the junction can be different from the apparent physical thickness. We calculate the rate of Cooper pair tunneling for the atomically resolved electrostatic potential using direct numerical solution in 3D, which shows a channeling effect that impacts the junction critical current. The predicted critical current is a useful JJ design parameter that can be accessed from the ab initio calculations without fitting parameters. To assess the limits of uniformity and fabrication choices (e.g., oxidation vs epitaxy), we compare the amorphous junctions to crystalline models, which show order of magnitude more efficient tunneling compared to the amorphous case, underlining the connection between atomistic structure and Cooper pair tunneling efficiency. Further, this work provides a foundation for ab initio materials design and evaluation to help accelerate future development of improved tunnel junctions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Intra-molecular coupling within double-segmented molecules impacting magnetic tunnel junction-based molecular spintronics devices

The intra-molecular coupling within multiple units of paramagnetic molecules can produce various effects on molecular spintronics devices (MSD). Here, this paper focuses on double-segmented molecules as the device element to advance understanding of the Impact of internal molecular structure on magnetic tunnel junction-based MSD (MTJMSD). We performed Monte Carlo simulations (MCS) to fill the knowledge gap about the intramolecular coupling role in the magnetic properties of the MTJMSD. This study explored a double-segmented molecule containing two atomic sections, each with a net spin state interacting via Heisenberg exchange coupling within molecules and with ferromagnetic electrodes at different thermal energies, magnetic fields, and coupling strengths. This study also investigated the effect of magnetic field on the double-segmented molecule-based cross-junction-shaped MTJMSD. We also compared the effect of the magnetic field on the mono and double-segmented molecules when connected to two ferromagnetic electrodes. In the strong coupling regime, the intramolecular coupling and molecule coupling with the two ferromagnetic electrodes dominated the MTJMSD response near the molecular junction area. This study provides insight for evaluating the impact of molecular nanostructure internal connectedness on the integrated MSD.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Optimal design of high-efficiency tandem cells

Computer analysis indicates that a substantial increase in solar cell conversion efficiencies can be achieved by using two-cell, multi-bandgap tandem structures instead of single-junction cells. Practical AM1 efficiencies of about 30 percent at one sun and over 30 percent at multiple suns are to be expected. The further increases in efficiency calculated for a three-cell tandem structure are much smaller and may not justify the added complexity. For inexpensive two-cell tandem modules, Si is preferred for the bottom cell, and the top-cell material should have a bandgap of 1.75 to 1.80 eV. The GaAs-AlAs and GaAs-GaP systems are very attractive candidates for the top cell. Significant advances have been achieved in growing GaAs on Ge-coated Si substrates (for the two-terminal, two-cell structure) and in growing free-standing ultrathin GaAs layers (for the two-terminal or four-terminal structures). These advances should be transferable to the GaAs-AlAs and GaAs-GaP systems.

Fan, J. C. C.↗
NASA NTRS1975

Cadmium sulfide solar cells

Development, fabrication and applications of CdS solar cells are reviewed in detail. The suitability of CdS cells for large solar panels and microcircuitry, and their low cost, are emphasized. Developments are reviewed by manufacturer-developer. Vapor phase deposition of thin-film solar cells, doping and co-evaporation, sputtering, chemical spray, and sintered layers are reviewed, in addition to spray deposition, monograin layer structures, and silk screening. Formation of junctions by electroplating, evaporation, brushing, CuCl dip, and chemiplating are discussed, along with counterelectrode fabrication, VPD film structures, the Cu2S barrier layer, and various photovoltaic effects (contact photovoltage, light intensity variation, optical enhancement), and various other CdS topics.

Stanley, A. G.↗
NASA NTRS1978

Design considerations for silicon HLE solar cells

The high-low (H-L) junction in the emitter region that defines the high-low-junction emitter (HLE) solar cell suppresses the dark emitter recombination current J sub E so that the base recombination current dominates in determining the open-circuit voltage. For silicon cells this enables the achievement of considerably larger values of open-circuit voltage than those achievable in conventional structures. This paper describes experiments that demonstrate the achievement of J sub E suppression (to less than 5 x 10 to the -14th A/sq cm) and large open-circuit voltage (640 mV) in HLE test cells of two distinct types. In the first type (the diffused HLE structure) impurity diffusion forms the H-L junction in the emitter; in the second type (the oxide-charge-induced HLE structure) the H-L junction is formed in emitter material of relatively low doping concentration by an oxide-charge-induced electron accumulation layer.

Lindholm, F. A.↗
DOE OSTI2022

Fatigue-crack propagation behavior in a high-carbon chromium SUJ2 bearing steel: Role of microstructure

High-carbon chromium martensite steels are commonly selected for bearing components in the power generation, automotive and aerospace industries where fatigue failure is a major concern. Accordingly, it is of importance to elucidate the structure-property relationships governing the fatigue properties of such bearing steels. Here, the role of microstructure in influencing the fatigue-crack propagation behavior of a high-carbon chromium SUJ2 bearing steel is examined with emphasis on three martensitic structures: (i) a fine-grained (~10 μm) structure with intragranular (but no intergranular) carbides, (ii) a coarser-grained (~25 μm) structure with discontinuous grain-boundary carbides primarily near triple junctions, and (iii) a coarse-grained (~31 μm) structure with continuous grain-boundary carbides. Although growth rates were fairly similar above ~10 -8 m/cycle, significant differences in behavior were observed at lower, near-threshold growth rates; specifically at a load ratio of 0.1, the ΔKth fatigue threshold was increased from 3.8 MPa m ½ in the fine-grained structure to 5.9 to 6.3 MPa m ½ in the two coarser-grained structures. The dominant factor governing such near-threshold behavior was found to be crack-tip shielding from roughness-induced crack closure, which was most pronounced in the coarser-grained structures; additionally, shielding from crack deflection and branching was apparent in these structures as the crack propagated through the network of intersecting martensite lamellae within the coarse grains. Compared to high-strength stainless steels and low-strength carbon steels, the fine-grained SUJ2 steel displays an exceptional combination of high strength and fatigue-crack growth resistance and is considered to be a superior structural alloy for bearing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of Surface Texture on Pinhole Formation in SiO x -Based Passivated Contacts for High-Performance Silicon Solar Cells

High-efficiency silicon solar cells rely on some form of passivating contact structure to reduce recombination losses at the crystalline silicon surface and losses at the metal/Si contact interface. One such structure is polycrystalline silicon (poly-Si) on oxide, where heavily doped poly-Si is deposited on a SiO x layer grown directly on the crystalline silicon (c-Si) wafer. Depending on the thickness of the SiO x layer, the charge carriers can cross this layer by tunneling (<2 nm SiO x thickness) or by direct conduction through disruptions in the SiOx, often referred to as pinholes, in thicker SiO x layers (>2 nm). In this work, we study structures with tunneling- or pinhole-like SiO x contacts grown on pyramidally textured c-Si wafers and expose variations in the SiOx layer properties related to surface morphology using electron-beam-induced current (EBIC) imaging. Using EBIC, we identify and mark regions with potential pinholes in the SiO x layer. We further perform high-resolution transmission electron microscopy on the same areas, thus allowing us to directly correlate locally enhanced carrier collection with variations in the structure of the SiO x layer. Our results show that the pinholes in the SiO x layer preferentially form in different locations based on the annealing conditions used to form the device. With greater understanding of these processes and by controlling the surface texture geometry, there is potential to control the size and spatial distribution of oxide disruptions in silicon solar cells with poly-Si on oxide-type contacts; usually, this is a random phenomenon on polished or planar surfaces. Such control will enable us to consistently produce high-efficiency devices with low recombination currents and low junction resistances using this contact structure.

14 SOLAR ENERGY↗
DOE OSTI2022

Unveiling the influence of selective-area-regrowth interfaces on local electronic properties of GaN p-n junctions for efficient power devices

Here, we report correlated nanoscale mapping of the structure, composition, and properties of regrown GaN p-n junctions to identify how etching and non-planar regrowth processes limit diode performance via the introduction of unintentional dopants and defect states. p-GaN was selectively regrown in n-GaN trenches with SiO 2 masks of variable mask-to-trench-width ratio. Dilute Al layers were periodically introduced during regrowth as markers of the growth interface. Correlated nanoscale mapping of doping, conductivity, and dopant complexes was achieved with atom probe tomography (APT), scanning spreading resistance microscopy (SSRM), and cathodoluminescence (CL) spectroscopy, respectively. The Al marker layers, detected by APT, enabled reconstruction of the faceted growth interface and correlation of the dopant concentration with position and time. The p-GaN growth rate is proportional to the mask-to-trench width ratio while the dopant incorporation rate is invariant. At trench edges, magnesium incorporation is suppressed, and oxygen incorporation enhanced, due to preferential incorporation on the semi-polar growth surface, leading to compensation and less abrupt p-n junctions; the SiO 2 mask is a source of oxygen. Residual etch damage below the regrowth interface induces n-type and p-type conductivity, creating leakage pathways. The non-uniform Mg incorporation is driven by crystal anisotropy and is thus inherent to non-planar regrowth, but can be mitigated by engineering the regrowth interface and process parameters. The unprecedented integration of spatially resolved mapping of dopants, impurities, conductivity, and carrier type is a powerful approach to discriminating distinct factors that limit the performance of regrown diodes, enabling the rational optimization of process and device design.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Observation and Modeling of Single Wall Carbon Nanotube Bend Junctions

Single wall carbon nanotube (SWNT) bends, with diameters from approx. 1.0 to 2.5 nm and bend angles from 18 deg. to 34 deg., are observed in catalytic decomposition of hydrocarbons at 600 - 1200 C. An algorithm using molecular dynamics simulation (MD) techniques is developed to model these structures that are considered to be SWNT junctions formed by topological defects (i.e. pentagon-heptagon pairs). The algorithm is used to predict the tube helicities and defect configurations for bend junctions using the observed tube diameters and bend angles. The number and arrangement of the defects at the junction interfaces are found to depend on the tube helicities and bend angle. The structural and energetic calculations using the Brenner potential show a number of stable junction configurations for each bend angle with the 34 deg. bends being more stable than the others. Tight binding calculations for local density of state (LDOS) and transmission coefficients are carried out to investigate electrical properties of the bend junctions.

Han, Jie↗
DOE OSTI2021

Characterization of the strain-rate–dependent mechanical response of single cell–cell junctions

Cell–cell junctions are essential components in multicellular structures and often experience strains of different magnitudes and rates. However, their mechanical behavior is currently underexplored due to the lack of techniques to quantitatively characterize junctional stress–strain relationships. Here we developed a polymeric microstructure to strain the mutual junction of a single cell pair while simultaneously recording the junction stress and observed previously unseen strain-rate–dependent junction responses. We showed that cytoskeleton growth could relax the stress buildup and prevent junction failure at low strain rates, while high strain rates led to synchronized junction failures at remarkably large strains (over 200%). We expect this platform and our biophysical understanding to form the foundation for the rate-dependent mechanics of cell–cell junctions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dislocation content of grain boundary phase junctions and its relation to grain boundary excess properties

In this work, we analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB disconnections have been characterized for a variety of interfaces, GB phase junctions formed by GBs with different structures and different numbers of excess atoms have not been previously studied. We apply a general Burgers circuit analysis to calculate the Burgers vectors b of junctions in two Σ5 Cu boundaries previously simulated with molecular dynamics. The Burgers vectors of these junctions cannot be described by the displacement shift complete (DSC) lattice alone. We show that, in general, the normal component of b is not equal to the difference in the GB excess volumes but contains another contribution from the numbers of GB atoms per unit area ΔN* required to transform one GB phase into another. In the boundaries studied, the latter component dominates and even changes the sign of b. We derive expressions for the normal and tangential components of b in terms of the DSC lattice vectors and the non-DSC part due to ΔN* and additional GB excess properties, including excess volume and shears. These expressions provide a connection between GB phase transformations driven by the GB free energy difference and the motion of GB junctions under applied normal and shear stresses. The proposed analysis quantifies b and therefore makes it possible to calculate the elastic part of the energy of these defects, evaluate their contribution to the nucleation barrier during GB phase transformations, and treat elastic interactions with other defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Accelerating Structure–Property Relationship Discovery with Multimodal Machine Learning and Self-Driving Microscopy

Microscopy combined with local spectroscopy is widely used to correlate nanoscale structure with functional properties in materials, but conventional measurements rely heavily on human-selected sampling locations and predefined targets, limiting data set diversity and the potential for discovery. Here, we present a framework that integrates autonomous microscopy with dual-novelty deep kernel learning (DN-DKL) for adaptive data acquisition and a dual variational autoencoder (VAE) for representation learning. DN-DKL actively guides the microscopy toward structurally and spectroscopically novel regions, enabling efficient collection of large spectral data sets. Dual-VAE embeds local structures and spectroscopic responses into a shared latent manifold that serves as a structure–property relationship map. We applied this framework for the investigation of halide perovskite films by using conductive atomic force microscopy. The results reveal distinct hysteresis behaviors that are linked to specific nanoscale structural motifs, including grain boundary junction points that show hysteresis under different bias conditions and asymmetric grain boundaries that suppress the charge transport. This framework establishes a general strategy that leverages the complementary strengths of self-driving microscopy, machine learning, and human expertise to accelerate scientific discovery in functional materials.

atomic force microscopy↗
NASA NTRS2008

Magic-T Junction using Microstrip/Slotline Transitions

An improved broadband planar magic-T junction that incorporates microstrip/slotline transitions has been developed. In comparison with a prior broadband magic-T junction incorporating microstrip/slotline transitions, this junction offers superior broadband performance. In addition, because this junction is geometrically simpler and its performance is less affected by fabrication tolerances, the benefits of the improved design can be realized at lower fabrication cost. There are potential uses for junctions like this one in commercial microwave communication receivers, radar and polarimeter systems, and industrial microwave instrumentation. A magic-T junction is a four-port waveguide junction consisting of a combination of an H-type and an E-type junction. An E-type junction is so named because it includes a junction arm that extends from a main waveguide in the same direction as that of the electric (E) field in the waveguide. An H-type junction is so named because it includes a junction arm parallel to the magnetic (H) field in a main waveguide. A magic-T junction includes two input ports (here labeled 1 and 2, respectively) and two output ports (here labeled E and H, respectively). In an ideal case, (1) a magic-T junction is lossless, (2) the input signals add (that is, they combine in phase with each other) at port H, and (3) the input signals subtract (that is, they combine in opposite phase) at port E. The prior junction over which the present junction is an improvement affords in-phase-combining characterized by a broadband frequency response, and features a small slotline area to minimize in-band loss. However, with respect to isolation between ports 1 and 2 and return loss at port E, it exhibits narrowband frequency responses. In addition, its performance is sensitive to misalignment of microstrip and slotline components: this sensitivity is attributable to a limited number of quarter-wavelength (lambda/4) transmission-line sections for matching impedances among all four ports, and to strong parasitic couplings at the microstrip/slotline T junction, where four microstrip lines and a slotline are combined. The present improved broadband magic-T junction (see figure) includes a microstrip ring structure and two microstrip- to-slotline transitions. One of the microstrip/slotline transitions is a small T junction between the ring and a slotline; the other microstrip/slotline transition effects coupling between the slotline and port E. The smallness of the T junction and the use of minimum-size slotline terminations help to minimize radiation loss. An impedance-transformation network that includes multiple quarter-wavelength sections is used to increase the operating bandwidth and minimize the parasitic coupling around the microstrip/slotline T junction. As a result, the improved junction has greater bandwidth and lower phase imbalance at the sum and difference ports than did the prior junction.

U-yen, Kongpop↗
NASA NTRS1980

The spectral response of a front surface field solar cell

A calculation of the short-circuit current as a function of wavelength of the incident light, induced in a front surface field solar cell, is presented. The cell consists of a P(+)-P-N(+) junction. The electric field present in the P(+) layer situated at the front surface (the surface exposed to the sun) boosts the minority carrier collection at the P-N(+) junction sufficiently to make this structure a viable alternative to ordinary solar cells. A distinct advantage derives from the placement of all ohmic contacts on the back-surface facilitating array assemblage.

Von Roos, O.↗
NASA NTRS1985

Observation of adsorbate-induced surface states by elastic electron tunneling spectroscopy

Electronic structure induced by adsorbates at the interface of Al/AlOx/Au tunnel junctions has been observed by elastic electron tunneling spectroscopy. Strong structures appearing in the tunneling spectra above approximately 1 eV after exposure to I, Hg, Bi, and organohalides, have been interpreted in terms of adsorbate-induced surface states. The spectroscopic capabilities of elastic electron tunneling spectroscopy may be useful in the area of chemical detection. In the broader sense, the observation of adsorbate-induced unoccupied electronic states below the vacuum energy, makes elastic electron tunneling spectroscopy a potentially useful technique for the study of surfaces.

Leduc, H. G.↗
NASA NTRS1986

Process research of non-Czochralski silicon material

Simultaneous diffusion of liquid precursors containing phosphorus and boron into dendritic web silicon to form solar cell structures was investigated. A simultaneous junction formation techniques was developed. It was determined that to produce high quality cells, an annealing cycle (nominal 800 C for 30 min) should follow the diffusion process to anneal quenched-in defects. Two ohm-cm n-base cells were fabricated with efficiencies greater than 15%. A cost analysis indicated that the simultansous diffusion process costs can be as low as 65% of the costs of the sequential diffusion process.

Campbell, R. B.↗