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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Investigation of Contact Properties and Device Performance for Bifacial Double-Side Textured Silicon Solar Cells With Polysilicon Based Passivating Contacts

We investigate the impact of the surface morphology on the contact properties of phosphorus doped poly-Si layers. If the poly-Si layer on a textured surface remains intact after high-temperature metallization using a fire-through (FT) silver (Ag) paste, the J0,metal is not expected to increase significantly while the specific contact resistivity can improve with a textured surface. The contact properties of the FT Ag contacts to n+ poly-Si deposited on both textured and planar surfaces are investigated by measuring and evaluating ρc and J0,metal. The reasons for differences in contact resistance and recombination are further investigated with SEM imaging. Solar cells with n-type polysilicon based passivating contacts on the rear side are fabricated and characterized. The scientific approach used, and the insights presented in this work, help to understand the mechanisms and behavior of screen-printed and fired-through contacts to polysilicon layers deposited onto textured silicon surfaces.

Padhamnath, Pradeep (ORCID:0000000202510624)↗
DOE OSTI2021

Alluvial fan morphology: A self-similar free boundary problem description

In this work, we examine approximate geometrically self-similar solutions to a parabolic free boundary value problem applied to alluvial fan surface morphology and growth. Alluvial fans are fan- or cone-shaped sedimentary deposits caused by the rapid deposition of sediment from a canyon discharging onto a flatter plain. Longitudinal, topographic profiles of fans can be readily described by a seemingly time independent dimensionless profile (DeChant et al., 1999). However, because an alluvial fan can be expected to grow over time, it is clear that this “steady” profile is certainly time dependent and can be described using a space-time self-similar solution. In an experimental and theory-based study, Guerit et al. (2014) developed a self-similar (or as they describe it a self-affine) linear solution based upon an approximate first order small parameter expansion solution for a 1-d homogeneous nonlinear diffusion equation. Direct substitution of this result into a linear diffusion equation suggests that this first order expression may not fully satisfy the associated governing equation. In contrast, we develop a more complete solution based upon a modeled approximation for the axi-symmetric formulation such that the associated temporal behavior is consistent with a 1/3 time power-law as described by Reitz and Jerolmack (2014). The resulting expression is an exact solution to a linear heat equation. Furthermore, we emphasize that a small parameter is not inherent to the resulting profile result and is not included in our model development. Though developed using rather different approaches, the formal solution developed here is in good agreement with the simple polynomial described by DeChant et al. (1999) suggesting that this self-similar solution is a suitable time dependent representation of alluvial fan longitudinal profile form and improves on earlier work.

58 GEOSCIENCES↗
DOE OSTI2025

Compositionally-driven surface nanostructuring on refractory compositionally complex alloys under low energy helium bombardment

Additive manufacturing enables user-defined control of the compositional complexity, opening new design spaces for complex concentrated alloys (CCAs). Refractory CCAs may offer enhanced performance in the divertor region of a fusion reactor environment where plasma-facing materials will be subject to high temperatures, low energy He and D particles, and 14 MeV neutrons. In this work, specimens with the nominal composition of NbTaMoTi, NbTaMo, NbTaTi, and NbTa were fabricated via directed energy deposition (DED) then bombarded with 40 eV He ions to a fluence of 2x10 26 m −2 at ∼ 1000 K. Post irradiation, the surface morphology and composition were examined with electron microscopy and x-ray photoelectron spectroscopy to offer information on the spatial distribution of surface nano-structuring. Sub-surface He bubbles driving the nano-structuring were examined with electron microscopy techniques. Analysis indicates the local composition directly influences the He bubble and tendril size, while the region with the highest complexity showed the shortest nano-structuring. Molecular Dynamics simulations complement the experimental results, showing comparable helium bubble growth and migration as a function of compositional complexity. This work demonstrates the compositional dependence of surface nanostructure formation of compositionally complex alloys, important for future design of complex plasma facing materials in fusion reactors.

Complex concentrated alloys↗
DOE OSTI2020

Diazirine-based photo-crosslinkers for defect free fabrication of solution processed organic light-emitting diodes

The fabrication of solution deposited OLEDs is fraught with difficulties, largely due to the interlayer mixing and surface erosion during sequential deposition of the layers. We demonstrate that these problems can be circumvented by using photopolymerizable diazirine-based cross-linker capable of converting soluble organic materials into highly cross-linked insoluble networks. 3-Trifluoromethyl(aryl)diazirines photolyze readily upon the 10–15 min exposure of 365 nm UV irradiation to generate carbenes, which react with polymers or small molecules via C–H bond insertion producing highly cross-linked materials. This photo-generated cross-linking does not require any catalyst, initiator or short-wavelength UV light and is performed at room temperature, releasing molecular nitrogen as the only byproduct. To show the cross-linked polymer layers do not display inter-layer mixing, we deposited red-emitting regioregular poly(3-hexylthiophene-2,5-diyl) (P3HT) over cross-linked (10% cross-linker) blue emitting dioctyl polyfluorene (PFO) layer. The overlaid layers showed clear and well-defined boundary with no interlayer mixing. The surface morphology of the solution deposited layers was investigated by AFM to show that the cross-linked layers exhibited significant decrease in surface roughness. This is also shown on the example of the hole transporting material 4,4'-bis[N-(1-naphthyl)-N-phenylamino]-biphenyl (NPB) which displayed roughness average to decrease from 6.4 nm to 1.0 nm. The effect of decreased surface roughness on the performance of phosphorescent OLEDs was investigated by fabricating devices with configuration of ITO/PEDOT:PSS/NPB:(0%/5%/10%) cross-linker/MCP:6% Ir(mppy) 3 /TPBI/CsF/Al. Furthermore, following the diazirine-mediated cross-linking, the OLEDs displayed a decrease in turn-on voltage from 3.8 V to 3.0 V along with a six-fold enhancement of external quantum efficiency (EQE max ) from 1.1% to 6.8% and maximum luminous efficiency increase from 3.8 cd A -1 to 22.9 cd A -1 . These results demonstrate that the simple diazirine mediated photo-cross-linking using mild conditions compatible with organic layers is a promising strategy for improving the performance of the solution-processed OLEDs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Giant Isotope Effect of Thermal Conductivity in Silicon Nanowires

Isotopically purified semiconductors potentially dissipate heat better than their natural, isotopically mixed counterparts as they have higher thermal conductivity (κ). But the benefit is low for Si at room temperature, amounting to only ~10% higher κ for bulk 28 Si than for bulk natural Si ( nat Si). Here we show that in stark contrast to this bulk behavior, 28 Si (99.92% enriched) nanowires have up to 150% higher κ than nat Si nanowires with similar diameters and surface morphology. Using a first-principles phonon dispersion model, this giant isotope effect is attributed to a mutual enhancement of isotope scattering and surface scattering of phonons in nat Si nanowires, correlated via transmission of phonons to the native amorphous SiO 2 shell. The Letter discovers the strongest isotope effect of κ at room temperature among all materials reported to date and inspires potential applications of isotopically enriched semiconductors in microelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A linked-scale coupled model of mass erosion and redistribution in plasma-exposed micro-foam surfaces

Surface evolution due to exposure to harsh environments is of importance in many scientific and technological applications. In plasma-exposed materials, the surface receives charged particles from the plasma, leading to a series of processes that drive the system far from equilibrium and may lead to the severe deterioration of the surface properties. Although surface morphological changes are driven by atomic collisions taking place over picoseconds and nanometers, these processes result in mass loss and redistribution of matter over much larger length and time scales. This necessitates a multi-scale approach capable of capturing the range of processes linking primary atomic collision events with engineering-level surface geometry changes. In this paper, we develop a computational model to simulate the morphological evolution and effective erosion rate of micro-architected tungsten foams during low-energy plasma ion bombardment. Furthermore, the model acts on several length scales, with the energy and angular dependence of the sputtering yield of flat tungsten surfaces determined using the SRIM code based on the binary collision approximation. This information is introduced into a low-fluence, short-term Monte Carlo raytracing model, and further into a high-fluence, long-term particle transport model. In the latter, material particles representing billions of atoms are described in a digitized 3-D representation of the foam structure from X-ray tomography data, and are sputtered off and redeposited using the atomistic information. We show that the redeposition of sputtered atoms leads to partial self-healing in the bottom layers with a sharp reduction in the sputtering coefficient of low density foams, roughly 25% of the solid W value. This is in qualitative agreement with recent experiments on low porosity W structures. At high fluence, the foam structure degrades considerably as there are fewer ligaments available to recapture sputtered atoms and, consequently, the sputtering rate increases again.

36 MATERIALS SCIENCE↗
DOE OSTI2023

GaAs solar cells grown on acoustically spalled GaAs substrates with 27% efficiency

Acoustic spalling presents a potentially low-cost reuse pathway for III–V epitaxial growth substrates via exfoliation of device layers with recovery and reuse of the substrate. However, surface features formed during spalling can reduce the performance of subsequently grown devices. Here, we develop an understanding of how the surface morphology of acoustically spalled substrates affects GaAs solar cell performance and develop strategies to mitigate these impacts. We demonstrate that minor planarization of the surface by wet chemical etching and/or epitaxial growth, or the redesign of the device structure to thicken critical layers, prevents performance degradation. Using these strategies, we demonstrate a 0.25 cm 2 single-junction GaAs device with 26.9% ± 0.2% photovoltaic conversion efficiency under the AM1.5G spectrum grown on an acoustically spalled substrate. These results enable the growth of high-performance III–V devices on non-traditional substrates with the potential for significantly reduced device costs.

14 SOLAR ENERGY↗
DOE OSTI2020

In-situ spectroscopic ellipsometry for real-time characterization of the effects of high-flux helium plasmas on tungsten surfaces

Tungsten samples were exposed to He plasmas generated by an RF source (Γ i = 3.5 x 10 16 He cm -2 s -1 , ion energy = 92 eV.) The range of exposure conditions selected here is conducive to the growth of nearsurface He bubbles, and at higher fluence, the formation of W nanotendrils ranging between 50 — 100 nm in diameter. The evolution of these surface features was probed using a fixed-angle ellipsometer (280 — 1000 nm wavelength range) with direct line-of-sight to the sample. Over the parameter space explored here, changes in the two angles (p, S) that define the polarization of the reflected light followed a distinct trajectory with increasing plasma fluence. Ex-situ ellipsometry of 22 additional tungsten specimens tested at a wide range of plasma fluences and temperatures mapped onto these in-situ results well. We used helium ion microscopy and focused ion beam profiling to provide a direct calibration of the ellipsometry measurements. Our results indicate that for a reproducible process such as the growth helium-induced surface morphologies, ellipsometry is a practical in-situ diagnostic to study how fusion plasmas modify materials. To study more general effects of plasmas on surfaces, including co-deposition and sputtering, different approaches to modelling the optical properties of the exposed surfaces are also considered.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Minor titanium addition markedly improves the co-deformability of copper-tantalum composites

We investigated the microstructures of equal channel angular extrusion (ECAE) processed sintered composites of copper (Cu) and tantalum (Ta). These composites were produced with nominal Ta volume percentages ranging from 25% to 75%. Additional composites of the same nominal Ta content were prepared with a minor amount of titanium (Ti) added to facilitate interphase bonding. Ti addition was found to markedly improve the strength and co-deformability of the composites, allowing reliable extrusion of Cu-Ta composites with novel microstructures. A major influence of the Ti appears to be to soften the Ta, which contributes to improved co-deformability by reducing the flow stress mismatch between the composite constituents. Here, a change in the fracture surface morphology in the Ti-modified composite compared to the unmodified composite suggests that the Ti may also improve cohesion between Cu and Ta by reducing Ta surface oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of Sodium and Magnesium Ions on the Photochemically Induced Heterogeneous Formation of Manganese Oxides and Their Structural Evolution

Manganese (Mn) oxides are abundant in aquatic and terrestrial environments, where they play significant roles in redox cycling and biological metabolisms. We recently observed that Mn oxides were homogeneously formed during the abiotic oxidation of Mn 2+ (aq) to Mn(IV) by O 2 •– via nitrate photolysis, at a rate comparable to that of biotic Mn oxide formation. On the other hand, for the heterogeneous formation of Mn oxides, the presence of a substrate can alter the required thermodynamic driving force, which may affect their crystalline phases and further influence the oxidative capability of redox cycling in environmental systems. However, little is known about the photochemically induced heterogeneous formation of Mn oxides on substrates. In this study, we investigated the heterogeneous formation of Mn oxides on a quartz substrate in the presence of two environmentally abundant cations, Na + and Mg 2+ . In contrast to homogeneously generated Mn oxides, the heterogeneously formed Mn oxides displayed faster crystalline phase evolutions and morphological changes over time. Additionally, the coexistence of Na + and Mg 2+ ions greatly affected the initial crystalline phases and the phase evolution, as well as the surface morphologies of the Mn oxides. Finally, these discoveries contribute to our understanding of how various Mn oxides form in nature and provide insights into the processes involved in manufacturing specific Mn oxide crystalline structures for engineering applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Direct selective laser sintering of hexagonal barium titanate ceramics

Abstract A direct selective laser sintering (SLS) process was combined with a laser preheating procedure to decrease the temperature gradient and thermal stress, which was demonstrated as a promising approach for additive manufacturing of BaTiO 3 ceramics. The phase compositions in BaTiO 3 ceramics fabricated by SLS were investigated by X‐ray and neutron diffractions. The surface morphologies and cross‐section microstructures were characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). A dense hexagonal h‐BaTiO 3 layer was formed on the surface and extended to a depth of 500 μm, with a relative density higher than 97% and absence of pores or microcracks. SLS resulted in the formation of the high‐temperature phase, h‐BaTiO 3 , which was retained at room temperature possibly due to the high cooling rate. The grain boundaries of SLSed h‐BaTiO 3 ceramics consist of a Ti‐rich secondary phase. Compared with that of the pressureless sintered t‐BaTiO 3 ceramics, the Vickers hardness of SLSed h‐BaTiO 3 is 70% higher.

Zhang, Xiang↗
DOE OSTI2022

Intrinsic (Trap‐Free) Transistors Based on Epitaxial Single‐Crystal Perovskites

Abstract The first experimental realization of the intrinsic (not dominated by defects) charge conduction regime in lead‐halide perovskite field‐effect transistors (FETs) is reported. The advance is enabled by: i) a new vapor‐phase epitaxy technique that results in large‐area single‐crystalline cesium lead bromide (CsPbBr 3 ) films with excellent structural and surface properties, including atomically flat surface morphology, essentially free from defects and traps at the level relevant to device operation; ii) an extensive materials analysis of these films using a variety of thin‐film and surface probes certifying the chemical and structural quality of the material; and iii) the fabrication of nearly ideal (trap‐free) FETs with characteristics superior to any reported to date. These devices allow the investigation of the intrinsic FET and (gated) Hall‐effect carrier mobilities as functions of temperature. The intrinsic mobility is found to increase on cooling from ≈30 cm 2 V −1 s −1 at room temperature to ≈250 cm 2 V −1 s −1 at 50 K, revealing a band transport limited by phonon scattering. Establishing the intrinsic (phonon‐limited) mobility provides a solid test for theoretical descriptions of carrier transport in perovskites, reveals basic limits to the technology, and points to a path for future high‐performance perovskite electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

XPS analysis of molecular contamination and sp 2 amorphous carbon on oxidized (100) diamond

The efficacy of oxygen (O) surface terminations on diamond is an important factor for the performance and stability for diamond-based quantum sensors and electronics. Given the wide breadth of O-termination techniques, it can be difficult to discern which method would yield the highest and most consistent O coverage. Furthermore, the interpretation of surface characterization techniques is complicated by surface morphology and purity, which if not accounted for will yield inconsistent determination of the oxygen coverage. We present a comprehensive approach to consistently prepare and analyze oxygen termination of surfaces on (100) single-crystalline diamond. We report on x-ray photoelectron spectroscopy (XPS) characterization of diamond surfaces treated with six oxidation methods that include various wet chemical oxidation techniques, photochemical oxidation with UV illumination, and steam oxidation using atomic layer deposition (ALD). Our analysis entails a rigorous XPS peak-fitting procedure for measuring the functionalization of O-terminated diamond. The findings herein have provided molecular-level insights on oxidized surfaces in (100) diamond, including the demonstration of clear correlation between the measured oxygen atomic percentage and the presence of molecular contaminants containing nitrogen, silicon, and sulfur. We also provide a comparison of the sp 2 carbon content with the O1s atomic percentage and discern a correlation with the diamond samples treated with dry oxidation which eventually tapers off at a max O1s atomic percentage value of 7.09 ± 0.40%. Given these results, we conclude that the dry oxidation methods yield some of the highest oxygen amounts, with the ALD water vapor technique proving to be the cleanest technique out of all the oxidation methods explored in this work.

XPS↗
DOE OSTI2021

Optimization of the Growth of the Van der Waals Materials Bi 2 Se 3 and (Bi 0.5 In 0.5 ) 2 Se 3 by Molecular Beam Epitaxy

The naturally existing chalcogenide Bi 2 Se 3 is topologically nontrivial due to the band inversion caused by the strong spin-orbit coupling inside the bulk of the material. Here, the surface states are spin polarized, protected by the time-inversion symmetry, and thus robust to the scattering caused by nonmagnetic defects. A high-purity topological insulator thin film can be easily grown via molecular beam epitaxy (MBE) on various substrates to enable novel electronics, optics, and spintronics applications. However, the unique surface state properties have historically been limited by the film quality, which is evaluated by crystallinity, surface morphology, and transport data. Here we propose and investigate different MBE growth strategies to improve the quality of Bi 2 Se 3 thin films grown by MBE. Based on the surface passivation status, we have classified the substrates into two categories, self-passivated or unpassivated, and determine the optimal growth mechanisms on the representative sapphire and GaAs, respectively. For Bi 2 Se 3 on GaAs, the surface passivation status determines the dominant growth mechanism. In the end, growths of the topological trivial insulator (Bi 0.5 In 0.5 ) 2 Se 3 (BIS) on GaAs are investigated following the protocols proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deciphering supramolecular and polymer-like behavior in metallogels: real-time insights into temperature-modulated gelation and rapid self-assembly dynamics

Bis(pyridyl) urea-based gelators, namely L2 and its isomeric mixture ( L1 + L2 ), are known to self-assemble into 1D architectures capable of inducing supramolecular gelation. Coordination with metal ions such as Ag( I ), Cu( II ), and Fe( III ) introduces structural reinforcement, enabling the formation of distinct 3D networks governed by metal-specific coordination geometries. Here, we present a comprehensive investigation into the temperature-responsive behavior (20–60 °C) of L2 and L1 + L2 , both in the absence and presence of Ag( I ), Dy( III ), Fe( III ), Cu( II ), and Ho( III ), using real-time small-angle neutron scattering (SANS). To probe long-term structural evolution/kinetics of self-assembly, real-time small-angle X-ray scattering (SAXS) was employed on L2 + Ag gels, complemented by differential scanning calorimetry (DSC) to evaluate thermal transitions. Our results reveal strikingly divergent gelation behaviors: L2 forms a highly rigid, covalent polymer-like network, while L1 + L2 exhibits remarkable thermal adaptability. Upon metal coordination, the assemblies exhibit pronounced crystallinity and exceptional thermal stability, as evidenced by persistent Bragg reflections and invariant d-spacings. Intriguingly, L2 : Fe (2 : 1) and L1 : L2 : Fe (0.5 : 0.5 : 1) in acetonitrile-d 3 (ACN-d 3 ) deviate from this trend, forming thermally labile amorphous gels. These systems show a complete loss of crystalline order, reduced Porod exponents—indicative of collapsed or branched fiber morphologies—and prominent melting and glass transition events in DSC. Fitting SANS and SAXS data to the correlation length model unveiled insightful nanostructural features. While most systems displayed minimal temperature-induced variation in mesh size or surface morphology, L2 : Ag in dimethyl sulfoxide-d 6 (DMSO-d 6 )/D 2 O and L2 : Fe (1 : 1) in ACN-d 3 exhibited a rare combination of thermally stable correlation lengths and increasing high- q exponents—strongly suggesting progressive fiber densification or surface smoothing within a robust gel framework. These findings highlight the tunability and structural resilience of supramolecular gels through precise control of ligand architecture, metal coordination, and temperature, offering valuable design principles for functional soft materials.

Pajoubpong, Jinnipha [Univ. of Cincinnati, OH (Uni↗
DOE OSTI2024

Improving qubit coherence time through detailed materials analysis

This study investigates the defects, imperfections, and variations in superconducting Nb thin films deposited on sapphire substrates. Two samples, W114 and W118, were fabricated using DC Magnetron Sputtering and Electron Cyclotron Resonance (ECR), respectively. Each sample was analyzed at five distinct spots to compare elemental homogeneity and thickness variations. Scanning Electron Microscopy (SEM) was employed to examine surface morphology, while Energy Dispersive X-ray Spectroscopy (EDS) and X-ray Photoelectron Spectroscopy (XPS) provided elemental and chemical state analyses. SEM revealed distinct structures in W114 and a uniform surface in W118. EDS showed higher aluminum and oxygen signals in W118, indicating a thicker film. XPS detected a higher Nb₂O₅ signal in W118, attributed to a thicker oxygen layer. These findings highlight the critical role of precise material characterization in advancing quantum computing technologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Improving Qubit Coherence Time Through Detailed Materials Analysis

This study investigates the defects, imperfections, and variations in Nb thin films deposited on sapphire substrates. Two samples, W114 and W118, were fabricated using DC Magnetron Sputtering and Electron Cyclotron Resonance (ECR), respectively. Each sample was analyzed at five distinct spots to compare elemental homogeneity and variations in oxide layers. Scanning Electron Microscopy (SEM) was employed to examine surface morphology, while Energy Dispersive X-ray Spectroscopy (EDS) and X-ray Photoelectron Spectroscopy (XPS) provided elemental and chemical state analyses. SEM revealed distinct structures in W114 and a uniform surface in W118. EDS showed higher aluminum signals in W118, indicating a thinner film in comparison to W114. XPS detected a higher Nb₂O₅ signal in W118, in comparison to W114, which can be attributed to the presence of a thicker Nb₂O₅ layer in W118. These findings highlight the critical role of precise material characterization in advancing quantum computing technologies.

Rosado Bonilla, Cristy M.↗
DOE OSTI2020

Effects of surface chemical potentials on cation segregation

Surface cation segregation on perovskite-type electrodes is one of the major issues limiting the durability of high-temperature solid-oxide electrochemical cells, and this process is strongly dependent on temperature, the external gas-environment, and impurities in air, such as CO 2 . Here cation segregation on La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ (LSCF) is systematically evaluated under a set of chemical potentials to determine the origin of surface segregation and the dominant factors that govern the segregation process. Temperature is the main driving force for surface strontium segregation as the thermodynamic stability of each phase varies, and the SrO particles appear primarily in a specific operating window. In addition to the required thermal energy, the presence of gaseous oxygen-containing molecules as reactants help drive the precipitation of SrO. Oxygen partial pressure (pO 2 ) controls the defect chemistry of LSCF, leading to promotion or suppression of surface segregation. The presence of CO 2 promotes the nucleation process and suppresses the surface migration step, significantly altering the surface morphology. We also show that A-site deficiency can limit the SrO segregation in certain conditions but shows no effect in others. This study reveals the impact of gas–solid interactions on surface segregation and highlights the subtle relationship between multiple segregation driving forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗