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At least 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The evidence of cathodic micro-discharges during plasma electrolytic oxidation process

Plasma electrolytic oxidation (PEO) processing of EV31 magnesium alloy has been carried out in fluoride containing electrolyte under bipolar pulse current regime. Unusual PEO cathodic micro-discharges have been observed and investigated. It is shown that the cathodic micro-discharges exhibit a collective intermittent behavior, which is discussed in terms of charge accumulations at the layer/electrolyte and layer/metal interfaces. Optical emission spectroscopy is used to determine the electron density (typ. 10{sup 15} cm{sup −3}) and the electron temperature (typ. 7500 K) while the role of F{sup −} anions on the appearance of cathodic micro-discharges is pointed out.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Low Threshold Voltages Electrochemically Drive Gold Migration in Halide Perovskite Devices

The constituent ions of halide perovskite materials are mobile in the solid state and known to participate in reduction/oxidation reactions. Yet few parameters related to electrochemical processes occurring within devices have been carefully determined. Here, we characterize such reactions in model MAPbI3 perovskite devices, and we quantify threshold voltages for key reactions. Gold is oxidized and mobilized under nitrogen, in the dark, at the MAPbI3/Au interface at 0.8 V. When this interface is buffered with the organic hole transport material (HTM), 2,2',7,7'-tetrakis(N,N-di-p-methoxyphenylamino)-9,9'-spirobifluorene, MAPbI3 begins to degrade at 1.2 V; degradation liberates ions that subsequently enable Au migration. Thresholds are insensitive to MAPbI3 thickness or choice of organic HTM or oxide cathode, which suggests that these reactions are driven electrochemically; the electric field across the device is less important. These results have profound implications for understanding in operando degradation pathways of optoelectronic perovskite devices that are varied in terms of interface structures, active material compositions, and ranges of external stressors.

42 ENGINEERING↗
DOE OSTI2015

Supercoupling effect in short-channel ultrathin fully depleted silicon-on-insulator transistors

Supercoupling effect prevents the simultaneous formation of inversion and accumulation channels at the two interfaces of ultrathin silicon-on-insulator metal-oxide-semiconductor field-effect transistor. Our work highlights that short-channel effects enhance supercoupling and turn it into a two-dimensional mechanism. The lateral influence of source and drain terminals is evidenced with experimental data and examined by 2D numerical simulations which reveal the roles of gate length and drain bias. The critical Si-film thickness, below which supercoupling arises, is significantly increased in short-channel transistors. The impact of back-gate and drain bias, BOX thickness, and quantum effects is documented and practical applications are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Influence of Oxalate on Ni Fate during Fe(II)-Catalyzed Recrystallization of Hematite and Goethite

During biogeochemical iron cycling at redox interfaces, dissolved Fe(II) induces the recrystallization of Fe(III) oxides. Oxalate and other organic acids promote dissolution of these minerals and may also induce recrystallization. These processes may redistribute trace metals among the mineral bulk, mineral surface, and aqueous solution. However, the impact of interactions among organic acids, dissolved Fe(II), and iron oxide minerals on trace metal fate in such systems is unclear. As such, the present study explores the effect of oxalate on Ni release from and incorporation into hematite and goethite in the absence and presence of Fe(II). When Ni is initially structurally incorporated into the iron oxides, both oxalate and dissolved Fe(II) promote the release of Ni to aqueous solution. When both species are present, their effects on Ni release are synergistic at pH 7 but inhibitory at pH 4, indicating that cooperative and competitive interactions vary with pH. In contrast, oxalate suppresses Ni incorporation into goethite and hematite during Fe(II)-induced recrystallization, decreasing the proportion of Ni substituting in a mineral structure by up to 36%. These observations suggest that at redox interfaces oxalate largely enhances trace metal mobility. In such settings, oxalate, and likely other organic acids, may thus enhance micronutrient availability and inhibit contaminant sequestration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Probing the electronic structure of buried interfaces via resonant scattering methods

Devices such as next-generation magnetic read heads demand energy storage capabilities and switching times beyond what is met by current permanent magnets. Superlattices of soft and hard ferromagnets (FM) that exhibit exchange-spring coupling are well-suited to be optimized for this purpose. Because of perovskites’ tunable properties from competing charge and spin degrees of freedom, one such system of interest is (001)-oriented La 0.7 Sr 0.3 CoO 3 (LSCO) capped with La 0.7 Sr 0.3 MnO 3 (LSMO). In the interfacial layers, FM moments are exchange-coupled strongly to each other, increasing overall coercivity. However, this system has subtleties that cannot be teased out in simple spin orientation models. In particular, growth mechanisms lead to rough interfaces and interlayer diffusion, which may drive a poorly understood phenomenon. The LSCO interfaces exhibit distinct magnetic properties from the bulk, possibly owing to an unexpected Co 2+ oxidation state near the LSMO that could lead to superexchange with Mn 4+ or possibly antiferromagnetism. Therefore the characterization of the electronic structure of interfaces is crucial to our understanding of the magnetic structure, but this is impossible with surface techniques, since most interfaces are buried, as well as spectroscopy, because the layers are similar in density. Specular x-ray reflectivity (SXR) is one method that describes layer thickness, density, and out-of-plane interface roughness of surfaces and buried interfaces. To characterize further, we apply SXR over absorption edges to increase Co/Mn contrast. Back-conversion to x-ray absorption near-edge structure (XANES) provides spectroscopic information on oxidation states that considers each sublayer separately, thereby determining how the sublayers couple.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Microstructure and Composition of Passivating Interfaces in Silicon Heterojunction Solar Modules Weathered in Different Climates

Sanyo/Panasonic patented silicon heterojunction with intrinsic thin layer (HIT) solar cells in the 1990's, which demonstrated world record photovoltaic (PV) efficiency around 2014 and inspired the newer generations of silicon heterojunction technology (SHJ) as well as the current world record back-contact PV cell designs. The high-quality passivation strategy, utilizing ultra-thin layers of hydrogenated amorphous silicon (a-Si:H), leads to high voltages and long carrier lifetimes, but these qualities may degrade over time as the modules operate outdoors. Here, we investigate local microstructure and composition at the interface layers of cells from HIT modules weathered in a hot, humid climate (Florida, USA) and temperate climate (Colorado, USA) for 10 years. We employ a comprehensive set of high-resolution electron microscopy imaging and spectroscopy to directly resolve structure and composition in these cells down to the nanoscale. We show features such as alignment of the In2O3 transparent conducting oxide and a-Si:H layers on the textured c-Si facets, interfacial oxidation at the a-Si:H/c-Si and In2O3/a-Si:H interfaces, and twinned c-Si resulting from epitaxial growth into the a-Si:H layer. Our results raise potential degradation mechanisms in these outdoor-weathered modules, but the root cause of electrical loss remains uncertain due to the very small changes in aged samples. This study shows that many atomic scale features at the In2O3/a-Si:H/c-Si interfaces are surprisingly robust, and the electrical losses with aging may either be attributed to other pathways or be very sensitive to the subtle chemical and microstructural features observed here.

14 SOLAR ENERGY↗
DOE OSTI2023

Rational Design of A Chemical Bath Deposition Based Tin Oxide Electron Transport Layer for Perovskite Photovoltaics

Chemical bath deposition is widely used to deposit SnO x as an electron transport layer in perovskite solar cells (PSCs). The conventional recipe uses thioglycolic acid (TGA) to facilitate attachments of SnO x particles onto the substrate. However, nonvolatile TGA has been reported to harm the operational stability of PSCs. In this work, we introduced a volatile oxalic acid (OA) as an alternative to TGA. OA, a dicarboxylic acid, functions as a chemical linker for the nucleation and attachment of particles to the substrate in the chemical bath. Moreover, OA can be readily removed through thermal annealing followed by a mild H 2 O 2 treatment, as shown by FTIR measurements. Synergistically, the mild H 2 O 2 treatment selectively oxidizes the surface of the SnOx layer, minimizing nonradiative interface carrier recombination. EELS (electron-energy-loss-spectroscopy) confirms that the SnO x surface is dominated by Sn 4+ , while the bulk is a mixture of Sn 2+ and Sn 4+ . This rational design of a CBD SnO x layer leads to devices with T85~1,500h, a significant improvement over the TGA-based device with T80~250h. Our champion device reached a power conversion efficiency of 24.6%. This work offers a rationale for optimizing the complex parameter space of CBD SnO x to achieve efficient and stable PSCs.

14 SOLAR ENERGY↗
DOE OSTI2017

Building Materials from Colloidal Nanocrystal Assemblies: Molecular Control of Solid/Solid Interfaces in Nanostructured Tetragonal ZrO 2

We describe in this paper a bottom-up approach to control the composition of solid/solid interfaces in nanostructured materials, and we test its effectiveness on tetragonal ZrO 2 , an inorganic phase of great technological significance. Colloidal nanocrystals capped with trioctylphosphine oxide (TOPO) or oleic acid (OA) are deposited, and the organic fraction of the ligands is selectively etched with O 2 plasma. The interfaces in the resulting all-inorganic colloidal nanocrystal assemblies are either nearly bare (for OA-capped nanocrystals) or terminated with phosphate groups (for TOPO-capped nanocrystals) resulting from the reaction of phosphine oxide groups with plasma species. The chemical modification of the interfaces has extensive effects on the thermodynamics and kinetics of the material. Different growth kinetics indicate different rate limiting processes of growth (surface diffusion for the phosphate-terminated surfaces and dissolution for the “bare” surfaces). Phosphate termination led to a higher activation energy of growth, and a 3-fold reduction in interfacial energy, and facilitated significantly the conversion of the tetragonal phase into the monoclinic phase. Finally, films devoid of residual ligands persisted in the tetragonal phase at temperatures as high as 900 °C for 24 h.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Anodized Aluminum Oxide Membrane Ionic Memristors

Memory effect in ion transport (IT) at the solid–solution interface is uniquely attractive in that the conductance depends on or “memorizes” the previous states. Hysteretic and rectified transport properties offer exciting potential to developing advanced iontronics and neuromorphic functions, improving the efficiency of energy conversion and electrochemical processes, and overcoming the selectivity-throughput bottleneck in the enrichment of low abundant species for environment- and energy-friendly separations, among others. Herein, memory effects are discovered in the rectified electrokinetic IT through anodized aluminum oxide (AAO) membranes containing densely packed highly ordered nanochannels (10 10 per cm 2 ). Characteristic memristor responses of pinched current–potential loops are resolved in voltammetric experiments and successfully reproduced through finite element simulation. Excitatory and inhibitory conductance states are shown to arise from the enrichment and depletion of mobile charge carriers. Structurewise, the transport symmetry is broken by the barrier oxide layer (BOL) on the one end of the cylindrical nanochannels across the AAO membranes. Charge selectivity is attributed to the gradient(s) of the space charge density across the BOL characterized by depth profiling via X-ray photoelectron spectroscopy analysis. The space charge gradient(s) overcomes the fundamental limitation of widely exploited surface charge effects to enable intense rectification and hysteresis prevailing at very high ionic concentrations up to 1–2 M. A new strategy is developed for controlling the preferential IT direction and selectivity via counterion intercalation and extraction/exchange. Mechanistic understanding is further confirmed through parameter variations such as potential scan rate and ionic strength, which also demonstrates convenient controls of the related functions.

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

Integrating atomic layer deposition and ultra-high vacuum physical vapor deposition for in situ fabrication of tunnel junctions

Atomic Layer Deposition (ALD) is a promising technique for growing ultrathin, pristine dielectrics on metal substrates, which is essential to many electronic devices. Tunnel junctions are an excellent example which require a leak-free, ultrathin dielectric tunnel barrier of typical thickness around 1 nm between two metal electrodes. A challenge in the development of ultrathin dielectric tunnel barriers using ALD is controlling the nucleation of dielectrics on metals with minimal formation of native oxides at the metal surface for high-quality interfaces between the tunnel barrier and metal electrodes. This poses a critical need for integrating ALD with ultra-high vacuum (UHV) physical vapor deposition. In order to address these challenges, a viscous-flow ALD chamber was designed and interfaced to an UHV magnetron sputtering chamber via a load lock. A sample transportation system was implemented for in situ sample transfer between the ALD, load lock, and sputtering chambers. Using this integrated ALD-UHV sputtering system, superconductor-insulator-superconductor (SIS) Nb-Al/Al{sub 2}O{sub 2}/Nb Josephson tunnel junctions were fabricated with tunnel barriers of thickness varied from sub-nm to ∼1 nm. The suitability of using an Al wetting layer for initiation of the ALD Al{sub 2}O{sub 3} tunnel barrier was investigated with ellipsometry, atomic force microscopy, and electrical transport measurements. With optimized processing conditions, leak-free SIS tunnel junctions were obtained, demonstrating the viability of this integrated ALD-UHV sputtering system for the fabrication of tunnel junctions and devices comprised of metal-dielectric-metal multilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

X-ray determination of threading dislocation densities in GaN/Al{sub 2}O{sub 3}(0001) films grown by metalorganic vapor phase epitaxy

Densities of a- and a+c-type threading dislocations for a series of GaN films grown in different modes by metalorganic vapor phase epitaxy are determined from the x-ray diffraction profiles in skew geometry. The reciprocal space maps are also studied. Theory of x-ray scattering from crystals with dislocations is extended in order to take into account contribution from both threading and misfit dislocations. The broadening of the reciprocal space maps along the surface normal and the rotation of the intensity distribution ellipse is attributed to misfit dislocations at the interface. We find that the presence of a sharp AlN/GaN interface leads to an ordering of misfit dislocations and reduces strain inhomogeneity in GaN films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Advanced electrolytes for fast-charging high-voltage lithium-ion batteries in wide-temperature range

LiNixMnyCo1-x-yO2 (NMC) cathode materials with Ni=0.8 have attracted great interest for application in high energy-density lithium (Li)-ion batteries (LIBs) because of their high specific capacities at high voltages. However, the practical application of Ni-rich NMC in LIBs under high charge voltages (e.g. 4.4 V and above) still faces big challenges due to the severe capacity fading, which is directly related to the instability of the cathode/electrolyte interface. In this work, we develop new localized high-concentration electrolytes (LHCEs) based on carbonate solvents, which are compatible with graphite (Gr) anode and have a high oxidation potential over 4.9 V vs. Li/Li+. The optimal LHCE enables the Gr||NMC811 cells with 2.8 mAh cm-2 cathode areal capacity loading to achieve an excellent cycling stability over 600 cycles with a capacity retention of 94.2 % under a charge cut-off voltage of 4.4 V at 25 ?C, good rate capabilities under fast charging or discharging up to 3C rate, and superior low-temperature discharge performance down to -30 ?C with a capacity retention of 85.6% at C/5 rate. The findings in this work shed light a very promising strategy to develop new electrolytes for practical high-energy LIBs with Ni-rich NMC cathodes.

Zhang, Xianhui↗
DOE OSTI2016

Growth of highly strained CeO 2 ultrathin films

Large biaxial strain is a promising route to tune the functionalities of oxide thin films. However, large strain is often not fully realized due to the formation of misfit dislocations at the film/substrate interface. In this work, we examine the growth of strained ceria (CeO 2 ) thin films on (001)-oriented single crystal yttria-stabilized zirconia (YSZ) via pulsed-laser deposition. By varying the film thickness systematically between 1 and 430 nm, we demonstrate that ultrathin ceria films are coherently strained to the YSZ substrate for thicknesses up to 2.7 nm, despite the large lattice mismatch (~5%). The coherency is confirmed by both X-ray diffraction and high-resolution transmission electron microscopy. This thickness is several times greater than the predicted equilibrium critical thickness. Partial strain relaxation is achieved by forming semirelaxed surface islands rather than by directly nucleating dislocations. In situ reflective high-energy electron diffraction during growth confirms the transition from 2-D (layer-by-layer) to 3-D (island) at a film thickness of ~1 nm, which is further supported by atomic force microscopy. We propose that dislocations likely nucleate near the surface islands and glide to the film/substrate interface, as evidenced by the presence of 60° dislocations. Finally, an improved understanding of growing oxide thin films with a large misfit lays the foundation to systematically explore the impact of strain and dislocations on properties such as ionic transport and redox chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2013

In-situ energy dispersive x-ray diffraction study of the growth of CuO nanowires by annealing method

The in-situ growth of CuO nanowires was studied by Energy Dispersive X-ray Diffraction (EDXRD) to observe the mechanism of growth. The study was carried out for comparison at two temperatures—at 500 °C, the optimum temperature of the nanowires growth, and at 300 °C just below the temperature range of the growth. The in situ observation revealed the successive oxidation of Cu foil to Cu{sub 2}O layer and finally to CuO layer. Further analysis showed the presence of a compressive stress in CuO layer due to interface at CuO and Cu{sub 2}O layers. The compressive stress was found to increase with the growth of the nanowires at 500 °C while it relaxed with the growth of CuO layer at 300 °C. The present results do not support the existing model of stress relaxation induced growth of nanowires. Based on the detailed Transmission Electron Microscope, Scanning Electron Microscope, and EDXRD results, a microstructure based growth model has been suggested.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Néel temperature of Cr{sub 2}O{sub 3} in Cr{sub 2}O{sub 3}/Co exchange-coupled system: Effect of buffer layer

The lattice parameter dependence of the Néel temperature T{sub N} of thin Cr{sub 2}O{sub 3} in a Cr{sub 2}O{sub 3}/Co exchange-coupled system is investigated. Lattice-mismatch-induced strain is generated in Cr{sub 2}O{sub 3} by using different buffer layers. The lattice parameters are determined from out-of-plane and in-plane X-ray diffraction measurements. The Néel temperature is detected by direct temperature-dependent magnetization measurement as well as the temperature-dependent interface exchange coupling energy. It is observed that in-plane lattice contraction can enhance T{sub N} in Cr{sub 2}O{sub 3}, which is consistent with theoretical calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

ZrB{sub 2}-SiC-Ta{sub 4}HfC{sub 5}/Ta{sub 4}HfC{sub 5} Oxidation-Resistant Dual-Layer Coating Fabricated by Spark Plasma Sintering for C/C Composites

In this work, a ZrB{sub 2}-SiC-Ta{sub 4}HfC{sub 5}/Ta{sub 4}HfC{sub 5} oxidation-resistant dual-layer coating was fabricated to improve the oxidation resistance of carbon–carbon (C/C) composites. The coating was prepared by pack cementation combined with the slurry paste method. Spark plasma sintering was used in the procedure. The as-prepared dual-layer coating was approximately 110 μm, and no distinct interface was observed between the coating and the matrix. The isothermal oxidation test results showed that the dual coating effectively prevented C/C composites from oxidizing. The weight loss of the coated samples was only 3.3 and 9.5% after oxidation at 1773 K for 20 h and ten thermal shock cycles between 1773 K and room temperature in air, respectively. The pores and microcracks were the main reason for the failure of the coating.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2 ) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containing Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2 , was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV

14 SOLAR ENERGY↗
DOE OSTI2019

Surface Chemistry Dependence on Aluminum Doping in Ni-rich LiNi 0.8 Co 0.2-y Al y O 2 Cathodes

Aluminum is a common dopant across oxide cathodes for improving the bulk and cathode-electrolyte interface (CEI) stability. Aluminum in the bulk is known to enhance structural and thermal stability, yet the exact influence of aluminum at the CEI remains unclear. To address this, we utilized a combination of X-ray photoelectron and absorption spectroscopy to identify aluminum surface environments and extent of transition metal reduction for Ni-rich LiNi 0.8 Co 0.2-y Al y O 2 (0%, 5%, or 20% Al) layered oxide cathodes tested at 4.75 V under thermal stress (60 °C). For these tests, we compared the conventional LiPF6 salt with the more thermally stable LiBF 4 salt. The CEI layers are inherently different between these two electrolyte salts, particularly for the highest level of Al-doping (20%) where a thicker (thinner) CEI layer is found for LiPF 6 (LiBF 4 ). Focusing on the aluminum environment, we reveal the type of surface aluminum species are dependent on the electrolyte salt, as Al-O-F- and Al-F-like species form when using LiPF 6 and LiBF 4 , respectively. In both cases, we find cathode-electrolyte reactions drive the formation of a protective Al-F-like barrier at the CEI in Al-doped oxide cathodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗