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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Study the existing form of copper ( p-type oxide/segregation ) and its release mechanism from the passive film of Ti-7Cu alloy

For this work, the existing form of copper and its release mechanism from the passive film of Ti-7Cu alloy was studied by Quantitative analysis of depth profile and series of electrochemical tests. Results were interpreted within the Point Defect Model-II. Copper does not form any p-type (cuprous or cupric) oxide but preferentially oxidises at the metal/film interface and segregated as Cu interstitials ($Cu^+_i$) and become substituted as $Cu^{x'}_{Ti}$ in the oxygen-deficient TiO 2-x barrier layer having n-type semiconducting character. Eventually, the segregated species of Cu preferentially dissolute through the film as Cu ions into the solution at film/solution interface via the Esaki-tunnelling effect.

Siddiqui, Muhammad Ali↗
DOE OSTI2017

Epitaxial Templating of Two-Dimensional Metal Chloride Nanocrystals on Monolayer Molybdenum Disulfide

We demonstrate the formation of ionic metal chloride (CuCl) two-dimensional (2D) nanocrystals epitaxially templated on the surface of monolayer molybdenum disulfide (MoS 2 ). These 2D CuCl nanocrystals are single atomic planes from a nonlayered bulk CuCl structure. They are stabilized as a 2D monolayer on the surface of the MoS 2 through interactions with the uniform periodic surface of the MoS 2 . The heterostructure 2D system is studied at the atomic level using aberration-corrected transmission electron microscopy at 80 kV. Dynamics of discrete rotations of the CuCl nanocrystals are observed, maintaining two types of preferential alignments to the MoS 2 lattice, confirming that the strong interlayer interactions drive the stable CuCl structure. Strain maps are produced from displacement maps and used to track real-time variations of local atomic bonding and defect production. Density functional theory calculations interpret the formation of two types of energetically advantageous commensurate superlattices via strong chemical bonds at interfaces and predict their corresponding electronic structures. These results show how vertical heterostructured 2D nanoscale systems can be formed beyond the simple assembly of preformed layered materials and provide indications about how different 2D components and their interfacial coupling mode could influence the overall property of the heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Gallium nitride nanowire as a linker of molybdenum sulfides and silicon for photoelectrocatalytic water splitting

Abstract The combination of earth-abundant catalysts and semiconductors, for example, molybdenum sulfides and planar silicon, presents a promising avenue for the large-scale conversion of solar energy to hydrogen. The inferior interface between molybdenum sulfides and planar silicon, however, severely suppresses charge carrier extraction, thus limiting the performance. Here, we demonstrate that defect-free gallium nitride nanowire is ideally used as a linker of planar silicon and molybdenum sulfides to produce a high-quality shell-core heterostructure. Theoretical calculations revealed that the unique electronic interaction and the excellent geometric-matching structure between gallium nitride and molybdenum sulfides enabled an ideal electron-migration channel for high charge carrier extraction efficiency, leading to outstanding performance. A benchmarking current density of 40 ± 1 mA cm −2 at 0 V vs. reversible hydrogen electrode, the highest value ever reported for a planar silicon electrode without noble metals, and a large onset potential of +0.4 V were achieved under standard one-sun illumination.

42 ENGINEERING↗
DOE OSTI2015

Sb surfactant mediated growth of InAs/AlAs{sub 0.56}Sb{sub 0.44} strained quantum well for intersubband absorption at 1.55 μm

Surfactant mediated growth of strained InAs/AlAs{sub 0.56}Sb{sub 0.44} quantum wells on InP (001) substrate is investigated. X ray diffraction and transmission electron microscopy analysis reveal that the supply of antimony on InAs surface delays the 2D to 3D growth transition and allows the growth of thick InAs/AlAsSb quantum wells. Quantum well as thick as 7 ML, without defect was achieved by Sb surfactant mediated growth. Further high resolution transmission electron microscopy measurement and geometric phase analysis show that InAs/AlAsSb interfaces are not abrupt. At InAs on AlAsSb interface, the formation of a layer presenting lattice parameter lower than InP leads to a tensile stress. From energetic consideration, the formation of As rich AlAsSb layer at interface is deduced. At AlAsSb on InAs interface, a compressive layer is formed. The impact on optical properties and the chemical composition of this layer are discussed from microscopic analysis and photoluminescence experiments.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Real-time studies of ferroelectric domain switching: a review

Ferroelectric materials have been utilized in a broad range of electronic, optical, and electromechanical applications and hold the promise for the design of future high-density nonvolatile memories and multifunctional nano-devices. The applications of ferroelectric materials stem from the ability to switch polarized domains by applying an electric field, and therefore a fundamental understanding of the switching dynamics is critical for design of practical devices. In this review, we summarize the progress in the study of the microscopic process of ferroelectric domain switching using recently developed in situ transmission electron microscopy (TEM). We first briefly introduce the instrumentation, experimental procedures, imaging mechanisms, and analytical methods of the state-of-the-art in situ TEM techniques. The application of these techniques to studying a wide range of complex switching phenomena, including domain nucleation, domain wall motion, domain relaxation, domain-defect interaction, and the interplay between different types of domains, is demonstrated. The underlying physics of these dynamic processes are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Gallium-Doped Poly-Si:Ga/SiO 2 Passivated Emitters to n-Cz Wafers With iV oc >730 mV

Here, we form gallium-doped poly-Si:Ga/SiO 2 passivated contacts on n-type Czochralski (n-Cz) wafers using ion implantation of Ga and Ga-containing spin-on dopants. After annealing and passivation with Al 2 O 3 , the contacts exhibit i Voc values of >730 mV with corresponding Joe values of <5 fA/cm 2 . These are among the best-reported values for p-type poly-Si/SiO 2 contacts. Secondary ion mass spectroscopic depth profile data show that, in contrast to B, Ga does not pileup at the SiO 2 interface in agreement with its known high diffusivity in SiO 2 . This lack of Ga pileup may imply fewer dopant-related defects in the SiO 2 , compared with B dopants, and account for the excellent passivation.

14 SOLAR ENERGY↗
DOE OSTI2012

Selective Purcell enhancement of defect emission in ZnO thin films

A zinc interstitial defect present but unobservable in ZnO thin films annealed at 500 C in oxygen or in atmosphere was selectively detected by interaction of the film with an Ag surface-plasmon polariton. The time-dependent differential reflectivity of the ZnO near the ZnO/MgO interface exhibited a subpicosecond decay followed by a several nanosecond recovery, consistent with the Purcell-enhanced Zn interstitial luminescence seen in Ag ZnO heterostructures. Heterostructures annealed at other temperatures showed significantly greater band-edge photoluminescence and no evidence of the Zn interstitial defect.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Triplet Exciton Sensitization of Silicon Mediated by Defect States in Hafnium Oxynitride

Singlet exciton fission has the potential to increase the efficiency of crystalline silicon solar cells beyond the conventional single junction limit. Perhaps the largest obstacle to achieving this enhancement is uncertainty about energy coupling mechanisms at the interfaces between silicon and exciton fission materials such as tetracene. Here, the previously reported silicon‐hafnium oxynitride‐tetracene structure is studied and a combination of magnetic‐field‐dependent silicon photoluminescence measurements and density functional theory calculations is used to probe the influence of the interlayer composition on the triplet transfer process across the hafnium oxynitride interlayer. It is found that hafnium oxide interlayers do not show triplet exciton sensitization of silicon, and that nitrogen content in hafnium oxynitride layers is correlated with enhanced sensitization. Calculation results reveal that defects in hafnium oxynitride interlayers with higher nitrogen content introduce states close to the band‐edge of silicon, which can mediate the triplet exciton transfer process. Some defects introduce additional deleterious mid‐gap states, which may explain observed silicon photoluminescence quenching. These results show that band‐edge states can mediate the triplet exciton transfer process, potentially through a sequential charge transfer mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electronic transitions and band offsets in C{sub 60}:SubPc and C{sub 60}:MgPc on MoO{sub 3} studied by modulated surface photovoltage spectroscopy

Electronic transitions at interfaces between MoO{sub 3} layers and organic layers of C{sub 60}, SubPc, MgPc, and nano-composite layers of SubPc:C{sub 60} and MgPc:C{sub 60} have been studied by modulated surface photovoltage (SPV) spectroscopy. For all systems, time dependent and modulated SPV signals pointed to dissociation of excitons at the MoO{sub 3}/organic layer interfaces with a separation of holes towards MoO{sub 3}. The highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps (E{sub HL}) of C{sub 60}, SubPc, and MgPc and the effective E{sub HL} of SubPc:C{sub 60} and MgPc:C{sub 60} were measured. The offsets between the LUMO (ΔE{sub L}) or HOMO (ΔE{sub H}) bands were obtained with high precision and amounted to 0.33 or 0.73 eV for SubPc:C{sub 60}, respectively, and to −0.33 or 0.67 eV for MgPc:C{sub 60}, respectively. Exponential tails below E{sub HL} and most pronounced sub-bandgap transitions were characterized and ascribed to disorder and transitions from HOMO bands to unoccupied defect states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Non-local large-strain FFT-based formulation and its application to interface-dominated plasticity of nano-metallic laminates

Here, this paper presents a novel formulation and its robust numerical implementation of strain-gradient (SG) crystal plasticity within a large-strain (LS) elasto-viscoplastic (EVP) fast Fourier transform (FFT)-based micromechanical model. The resulting non-local SG-LS-EVPFFT formulation is used to model and understand the process of kink band formation during layer-parallel compression of nano-metallic laminates (NMLs). NMLs are layered composites with nanoscale thicknesses, thus requiring consideration of the interaction between dislocations and interfaces within the micromechanical model. The length-scale parameter of the SG model is calibrated by simulating a double pile-up and comparing predictions to analytical solution. This required new expressions for the defect energy, resulting in more accurate double pile-up predictions. The calibrated SG-LS-EVPFFT model is then used to simulate layer-parallel compression of copper-niobium NML. Formation of kink bands is predicted, and the model is used to rationalize the microscopic mechanisms enabling the formation process. It is found that accumulation of dislocations at interfaces leads to activation of layer-parallel slip, which in turn leads to kink band formation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electron-electron scattering-induced channel hot electron injection in nanoscale n-channel metal-oxide-semiconductor field-effect-transistors with high-k/metal gate stacks

This work investigates electron-electron scattering (EES)-induced channel hot electron (CHE) injection in nanoscale n-channel metal-oxide-semiconductor field-effect-transistors (n-MOSFETs) with high-k/metal gate stacks. Many groups have proposed new models (i.e., single-particle and multiple-particle process) to well explain the hot carrier degradation in nanoscale devices and all mechanisms focused on Si-H bond dissociation at the Si/SiO{sub 2} interface. However, for high-k dielectric devices, experiment results show that the channel hot carrier trapping in the pre-existing high-k bulk defects is the main degradation mechanism. Therefore, we propose a model of EES-induced CHE injection to illustrate the trapping-dominant mechanism in nanoscale n-MOSFETs with high-k/metal gate stacks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A novel technique to measure interface trap density in a GaAs MOS capacitor using time-varying magnetic fields

Interface trap density (D{sub it}) in a GaAs metal-oxide-semiconductor (MOS) capacitor can be measured electrically by measuring its impedance, i.e. by exciting it with a small signal voltage source and measuring the resulting current through the circuit. We propose a new method of measuring D{sub it} where the MOS capacitor is subjected to a (time-varying) magnetic field instead, which produces an effect equivalent to a (time-varying) voltage drop across the sample. This happens because the electron chemical potential of GaAs changes with a change in an externally applied magnetic field (unlike that of the gate metal); this is not the voltage induced by Faraday’s law of electromagnetic induction. So, by measuring the current through the MOS, D{sub it} can be found similarly. Energy band diagrams and equivalent circuits of a MOS capacitor are drawn in the presence of a magnetic field, and analyzed. The way in which a magnetic field affects a MOS structure is shown to be fundamentally different compared to an electrical voltage source.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

2D Vacancy Confinement in Anatase TiO 2 for Enhanced Photocatalytic Activities

Abstract Light‐driven energy conversion devices call for the atomic‐level manipulation of defects associated with electronic states in solids. However, previous approaches to produce oxygen vacancy (V O ) as a source of sub‐bandgap energy levels have hampered the precise control of the distribution and concentration ofV O . Here, a new strategy to spatially confineV O at the homo‐interfaces is demonstrated by exploiting the sequential growth of anatase TiO 2 under dissimilar thermodynamic conditions. Remarkably, metallic behavior with high carrier density and electron mobility is observed after sequential growth of the TiO 2 films under low pressure and temperature (L‐TiO 2 ) on top of high‐quality anatase TiO 2 epitaxial films (H‐TiO 2 ), despite the insulating properties of L‐TiO 2 and H‐TiO 2 single layers. Multiple characterizations elucidate that theV O layer is geometrically confined within 4 unit cells at the interface, along with low‐temperature crystallization of upper L‐TiO 2 films; this 2DV O layer is responsible for the formation of in‐gap states, promoting photocarrier lifetime (≈300%) and light absorption. These results suggest a synthetic strategy to locally confine functional defects and emphasize how sub‐bandgap energy levels in the confined imperfections influence the kinetics of light‐driven catalytic reactions.

Chemistry↗
DOE OSTI2012

Selective Purcell enhancement of defect emission in ZnO thin films

A zinc interstitial defect present but unobservable in ZnO thin films annealed at 500 C in oxygen or in atmosphere was selectively detected by interaction of the film with an Ag surface-plasmon polariton. The time-dependent differential reflectivity of the ZnO near the ZnO/MgO interface exhibited a subpicosecond decay followed by a several nanosecond recovery, consistent with the Purcell-enhanced Zn interstitial luminescence seen in Ag-ZnO heterostructures. Heterostructures annealed at other temperatures showed significantly greater band-edge photoluminescence and no evidence of the Zn interstitial defect.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Analysis on the Fracture of Al-Cu Dissimilar Materials Friction Stir Welding Lap Joint

Friction stir welding (FWS) is regarded as a more plausible alternative to other welding methods for Al-Cu dissimilar joining. However, the structure of an FSW joint is different from others. In this study, lap joints of 6061 aluminum alloy and commercially pure copper were produced by FSW, and the effects of rotation rate on macromorphology, microstructure and mechanical properties were investigated. In addition, a fracture J integral model was used to analyze the effect of microstructure on the mechanical properties. The results revealed that the macrodefect-free joints were obtained at a feed rate of 150 mm/min and 1100 rpm and that the failure load of the joint reached as high as 4.57 kN and only reached 2.91 kN for the 900 rpm, where tunnel defects were identified. Particle-rich zones composed of Cu particles dispersed in an Al matrix, and “Flow tracks” were observed by the EDS. The J integral results showed that the microdefects on the advancing side cause serious stress concentration compared with the microdefects located on the Al-Cu interface, resulting in the fracture of the joints.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Polycrystalline silicon carbide dopant profiles obtained through a scanning nano-Schottky contact

The unique thermo-electro-mechanical properties of polycrystalline silicon carbide (poly-SiC) make it a desirable candidate for structural and electronic materials for operation in extreme environments. Necessitated by the need to understand how processing additives influence poly-SiC structure and electrical properties, the distribution of lattice defects and impurities across a specimen of hot-pressed 6H poly-SiC processed with p-type additives was visualized with high spatial resolution using a conductive atomic force microscopy approach in which a contact forming a nano-Schottky interface is scanned across the sample. The results reveal very intricate structures within poly-SiC, with each grain having a complex core-rim structure. This complexity results from the influence the additives have on the evolution of the microstructure during processing. It was found that the highest conductivities localized at rims as well as at the interface between the rim and the core. The conductivity of the cores is less than the conductivity of the rims due to a lower concentration of dopant. Analysis of the observed conductivities and current-voltage curves is presented in the context of nano-Schottky contact regimes where the conventional understanding of charge transport to diode operation is no longer valid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On the increased efficiency in InGaN-based multiple quantum wells emitting at 530–590 nm with AlGaN interlayers

InGaN/AlGaN/GaN-based multiple quantum wells (MQWs) with AlGaN interlayers (ILs) are investigated, specifically to examine the fundamental mechanisms behind their increased radiative efficiency at wavelengths of 530–590 nm. The Al z Ga 1-z N (z~0.38) IL is ~1–2 nm thick, and is grown after and at the same growth temperature as the ~3 nm thick InGaN quantum well (QW). This is followed by an increase in temperature for the growth of a ~10 nm thick GaN barrier layer. The insertion of the AlGaN IL within the MQW provides various benefits. First, the AlGaN IL allows for growth of the In x Ga 1-x N QW well below typical growth temperatures to achieve higher x (up to~0.25). Second, annealing the IL capped QW prior to the GaN barrier growth improves the AlGaN IL smoothness as determined by atomic force microscopy, improves the InGaN/AlGaN/GaN interface quality as determined from scanning transmission electron microscope images and x-ray diffraction, and increases the radiative efficiency by reducing non-radiative defects as determined by time-resolved photoluminescence measurements. Finally, the AlGaN IL increases the spontaneous and piezoelectric polarization induced electric fields acting on the InGaN QW, providing an additional red-shift to the emission wavelength as determined by Schrodinger-Poisson modeling and fitting to the experimental data. The relative impact of increased indium concentration and polarization fields on the radiative efficiency of MQWs with AlGaN ILs is also explored, along with implications to conventional longer wavelength emitters.

14 SOLAR ENERGY↗
DOE OSTI2018

In-situ irradiation tolerance investigation of high strength ultrafine tungsten-titanium carbide alloy

Refining grain size and adding alloying elements are two complementary approaches for enhancing the radiation tolerance of existing nuclear materials. We present detailed in-situ irradiation research on defect evolution behavior and irradiation tolerance of ultrafine W-TiC alloys (thin foils) irradiated with 1 MeV Kr +2 at RT and 1073 K, and compare their overall performance to pure coarse grained tungsten. Loop Burgers vector was studied confirming the presence of <100> loops whose population increased at high temperature. Loop density, average loop area, and overall damage are reported as a function of irradiation dose revealing distinct defect evolution behavior from pure materials. The overall damage generally followed the average loop size trend, which decreased with time for both temperatures, but was higher at 1073 K and attributed to biased vacancy sink behavior of the TiC dispersoids evidenced by large vacancy clusters on their interfaces. By comparison, the overall loop and void damage in pure tungsten was larger by a factor of six and two, respectively. The improved irradiation damage resistance in the alloys is thus attributed to the effect of dispersoids in 1) the enhancement in annihilating defects and mutual defect recombination due to both dispersoids and a higher grain boundary density; 2) decreasing the loop mobility, causing shrinkage and annihilation of loop density, which was confirmed via in-situ video. Several mechanisms are illustrated to describe the performance of the complex alloy system. Finally, the results motivate further experimental and modeling research that aims to understand the many different phenomena occurring at different time scales.

36 MATERIALS SCIENCE↗