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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The correlation between acoustic and magnetic properties in the long working metal boiler drum with the parameters of the electron microscope

The present paper presents comparative analysis of measurement results of acoustic and magnetic properties in long working metal of boiler drums and the results obtained by methods of electronic microscopy. The structure of the metal sample from the fracture zone to the base metal (metal working sample long) and the center of the base metal before welding (weld metal sample) was investigated by electron microscopy. Studies performed by spectral acoustic, magnetic noise and electron microscopic methods were conducted on the same plots and the same samples of long working and weld metal of high-pressure boiler drums. The analysis of research results showed high sensitivity of spectral-acoustic and magnetic-noise methods to definition changes of microstructure parameters. Practical application of spectral-acoustic and magnetic noise NDT method is possible for the detection of irregularities and changes in structural and phase state of the long working and weld metal of boiler drums, made of a special molybdenum steel (such as 20M). The above technique can be used to evaluate the structure and physical-mechanical properties of the long working metal of boiler drums in the energy sector.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effects of Atomic Scale Roughness at Metal/insulator Interfaces on Metal Work Function

We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface structures and the metal work function shift. The work function shift results from a subtle interplay of several effects strongly affected by even small changes in the interface geometry. This makes the accuracy of theoretical methods insufficient for predicting the shift values better than within 0.2 eV. Most of the existing van der Waals corrected functionals are not particularly suited for studying metal/insulator interfaces. The lack of accurate experimental data on the interface geometries and surface rumpling of insulators hampers the calibration of existing and novel density functionals.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Tuning of noble metal work function with organophosphonate nanolayers

We demonstrate that weak chemical interactions between untethered moieties in molecular nanolayers on metal surfaces can strongly influence the effective work function Φ{sub eff}. Electron spectroscopy shows that nanolayers of mercaptan-anchored organophosphonates on Au and Pt decrease Φ{sub eff}. The measured Φ{sub eff} shifts correlate with the chemical state of phosphonic acid moieties, and scale with molecular length. These results are contrary to predictions of ab initio calculations of monolayer-capped surfaces, but are consistent with calculations of bilayer-capped surfaces with face-to-face hydrogen-bonded phosphonic acid moieties. Our findings indicate that intra-layer bonding and layering in molecular nanolayers can be key to tailoring heterointerfacial electronic properties for applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Dithiocarbamate Self-Assembled Monolayers as Efficient Surface Modifiers for Low Work Function Noble Metals

Tuning the work function of the electrode is one of the crucial steps to improve charge extraction in organic electronic devices. Here, we show that N,N-dialkyl dithiocarbamates (DTC) can be effectively employed to produce low work function noble metal electrodes. Work functions between 3.1 and 3.5 eV are observed for all metals investigated (Cu, Ag, and Au). Ultraviolet photoemission spectroscopy (UPS) reveals a maximum decrease in work function by 2.1 eV as compared to the bare metal surface. Electronic structure calculations elucidate how the complex interplay between intrinsic dipoles and dipoles induced by bond formation generates such large work function shifts. Subsequently, we quantify the improvement in contact resistance of organic thin film transistor devices with DTC coated source and drain electrodes. These findings demonstrate that DTC molecules can be employed as universal surface modifiers to produce stable electrodes for electron injection in high performance hybrid organic optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Recommended values of clean metal surface work functions

A critical review of the experimental literature for measurements of the work functions of clean metal surfaces of single-crystals is presented. The tables presented include all results found for low-index crystal faces except cases that were known to be contaminated surfaces. These results are used to construct a recommended value of the work function for each surface examined, along with an uncertainty estimate for that value. The uncertainties are based in part on the error distribution for all measured work functions in the literature, which is included here. The metals included in this review are silver (Ag), aluminum (Al), gold (Au), copper (Cu), iron (Fe), iridium (Ir), molybdenum (Mo), niobium (Nb), nickel (Ni), palladium (Pd), platinum (Pt), rhodium (Rh), ruthenium (Ru), tantalum (Ta), and tungsten (W)

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

Observation of quantum oscillation of work function in ultrathin-metal/semiconductor junctions

Quantization in energy level due to confinement is generally observed for semiconductors. This property is used for various quantum devices, and it helps to improve the characteristics of conventional devices. Here, the authors have demonstrated the quantum size effects in ultrathin metal (Ni) layers sandwiched between two large band-gap materials. The metal work function is found to oscillate as a function of its thickness. The thermionic emission current bears the signature of the oscillating work function, which has a linear relationship with barrier heights. This methodology allows direct observation of quantum oscillations in metals at room temperature using a Schottky diode and electrical measurements using source-measure-units. The observed phenomena can provide additional mechanism to tune the barrier height of metal/semiconductor junctions, which are used for various electronic devices.

42 ENGINEERING↗
DOE OSTI2019

More on the Effect of Vacancies on Metal Characteristics. Work Function and Surface Energy

Within the density functional method, a simple method for determining the dependence of the work function of electrons and specific surface energy of the metal on the relative density of internal vacancies c{sub v} is proposed. Preserving the style of the stabilized jellium model, the preliminarily calculated volume shift of the conductivity zone bottom ε{sup (0)} ∝ c{sub v} in a specific homogeneous metal is introduced into a one-dimensional functional as the zero-point energy. Using the quantity c{sub v} as a small parameter, linear corrections to the abovementioned quantities are found. The expansion coefficients are expressed in terms of characteristics of a defectless metal. Calculations for Na and Al are carried out by the Kohn–Sham method. Temperature dependences of Al characteristics have been constructed in the thermodynamic limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Observation of Work Functions, Metallicity, Band Bending, Interfacial Dipoles by EUPS for Characterizing High-k/Metal Interfaces

EUPS (EUV excited photoelectron spectroscopy) is a novel photoelectron spectroscopy technique, in which a sample is excited with 4.86 nm (255 eV), 3-ns pulse EUV light emitted from a laser-produced plasma and the resulting electron spectrum is analyzed with a time-of-flight (TOF) analyzer. EUPS gives information of the topmost atoms because the escape depth of photo-electrons excited by 4.86 nm light is only 0.5 nm. EUPS can evaluate band-bending because the peak density of the excitation light on the sample is extremely high, so that bent electronic bands in semiconductors can be flattened. Secondary electron spectra, from which the vacuum level of the material surface can be determined, are obtained very quickly owing to the use of a TOF analyzer, The metal gate related issues are one of the most challenging topics facing CMOS technology. This paper demonstrates EUPS as a powerful method for characterizing high-k/metal interfaces by showing data from direct observations of interfacial dipoles.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Elevated Temperature Alpha Spectroscopy with Nickel-Platinum {sup 4}H-SiC Schottky Diodes

In order to protect against the diversion of special nuclear material during pyro-processing of spent nuclear fuel, an online monitoring of the actinide concentrations must be developed. In order to do so, alpha spectroscopy can be employed in order to determine the relative concentrations of various isotopes based on the characteristic alpha spectrum of each isotope of interest. The operating temperatures in the pyro-processing environment are such that high temperature operability of alpha detectors is required. The Idaho National Laboratory (INL) electro-refiner operates at a molten salt temperature of approximately 500 deg. C. The vapor temperature above the molten salt is approximately 100 deg. C. In order to provide reasonably compact online monitoring of the actinide concentrations within the molten salt the detector would be located in this vapor region. The temperature in this location is too high for a commercial silicon detector to operate without serious signal degradation due to thermal noise. As the operating temperature increases, the thermal energy available to the charge carriers within the semiconductor increases. For narrow band-gap semiconductors like silicon, this increase in free charge carriers with increasing temperature leads to unacceptable leakage current at relatively low temperatures when compared with wide band-gap materials. In order to overcome this, a wide band-gap material is employed. An alpha particle sensor utilizing a nickel Schottky barrier {sup 4}HSiC wafer was heated to a temperature of 100 deg. C and an alpha spectrum collected. The performance of the sensor at 100 deg. C was compared to the room temperature performance. Molten salts such as those used in the INL electro-refiner exhibit strong corrosive properties. Any sensor which will be exposed to or submerged in the molten salt must have a ruggedized sensor face capable to withstand the corrosive environment. In the contact design utilized in this paper the Schottky barrier forming metal, nickel, is coated with a thin layer of platinum to serve as a corrosion resistant layer. An additional modification to previous designs was the simplification of the Schottky barrier composition. A Schottky barrier is created when a metal is brought into close physical contact with a semiconductor. To first order, the barrier height of the Schottky barrier is a result of the mismatch between the electron affinity of the semiconductor and the metal work function of the metal. In previous iterations, the high temperature performance of the detectors had been limited by diffusion processes between the various metal layers. In order to reduce the likelihood of such a degradation, the Schottky contact structure was simplified without loss of functionality. By replacing the multiple metal layers with a nickel Schottky forming layer capped with a thin platinum layer, the potential degradation of the Schottky barrier height could be reduced, primarily through the similar Schottky barrier height to nickel formed by platinum with SiC.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Interplay between Interfacial Structures and Device Performance in Organic Solar Cells: A Case Study with the Low Work Function Metal, Calcium

A better understanding of how interfacial structure affects charge carrier recombination would benefit the development of highly efficient organic photovoltaic (OPV) devices. Here, transient photovoltage (TPV) and charge extraction (CE) measurements are used in combination with synchrotron radiation photoemission spectroscopy (SRPES) to gain insight into the correlation between interfacial properties and device performance. OPV devices based on PCDTBT/PC 71 BM with a Ca interlayer were studied as a reference system to investigate the interfacial effects on device performance. Devices with a Ca interlayer exhibit a lower recombination than devices with only an Al cathode at a given charge carrier density (n). Furthermore, the interfacial band structures indicate that the strong dipole moment produced by the Ca interlayer can facilitate the extraction of electrons and drive holes away from the cathode/polymer interface, resulting in beneficial reduction in interfacial recombination losses. These results help explain the higher efficiencies of devices made with Ca interlayers compared to that without the Ca interlayer.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Engineering ferroelectric tunnel junctions through potential profile shaping

We explore the influence of the top electrode materials (W, Co, Ni, Ir) on the electronic band profile in ferroelectric tunnel junctions based on super-tetragonal BiFeO{sub 3}. Large variations of the transport properties are observed at room temperature. In particular, the analysis of current vs. voltage curves by a direct tunneling model indicates that the metal/ferroelectric interfacial barrier height increases with the top-electrode work function. While larger metal work functions result in larger OFF/ON ratios, they also produce a large internal electric field which results in large and potentially destructive switching voltages.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Orientation dependence of the work function for metal nanocrystals

We present that work function values measured at different surfaces of a metal are usually different. This raises an interesting question: What is the work function of a nano-size crystal, where differently oriented facets can be adjacent? Work functions of metallic nanocrystals are also of significant practical interest, especially in catalytic applications. Using real space pseudopotentials constructed within density functional theory, we compute the local work function of large aluminum and gold nanocrystals. Lastly, we investigate how the local work function follows the change of the surface plane orientation around multifaceted nanocrystals, and we establish the importance of the orbital character near the Fermi level in determining work function differences between facets.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Metal forming and working of stabilized nanocrystalline Cu-Ta for electrical contacts

The commercialization of nanocrystalline metals and alloys is currently entering a renaissance period. Many of the processing and consolidation challenges that have haunted them are now more fully understood, opening the doors for stabilized nanocrystalline metals to be produced on a bulk scale. While challenges remain, the increased volume at which these materials are being supplied is for the first time allowing for investigations into more traditional methods of metal working, such as extruding, rolling, forming, and forging. Recently, the manufacturing science has been developed to allow nanocrystalline Cu-Ta alloys to progress to this point. This article therefore builds upon the last decade of evolutionary progression within the family of stabilized nanocrystalline Cu-Ta alloys by presenting some of the first findings related to scaled powder synthesis, production of billets, thin sheets, and foils. Here, the mechanical performance and physical properties relevant to forming electrical contacts and pins including, tensile, J-integral fracture toughness, Charpy Impact, bi-axial tension, and conductivity are reported. This introductory investigation into forming such a novel material, provides evidence to these alloys potential at bridging the gap between being a scientific curiosity to that of a real engineering material.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ductility and work hardening in nano-sized metallic glasses

In-situ nano-tensile experiments on 70 nm-diameter free-standing electroplated NiP metallic glass nanostructures reveal tensile true strains of ∼18%, an amount comparable to compositionally identical 100 nm-diameter focused ion beam samples and ∼3 times greater than 100 nm-diameter electroplated samples. Simultaneous in-situ observations and stress-strain data during post-elastic deformation reveal necking and work hardening, features uncharacteristic for metallic glasses. The evolution of free volume within molecular dynamics-simulated samples suggests a free surface-mediated relaxation mechanism in nano-sized metallic glasses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Acetonitrile Transition Metal Interfaces from First Principles

Acetonitrile is among the most commonly used nonaqueous solvents in catalysis and electrochemistry. Here, we study its interfaces with multiple facets of the metals Ag, Cu, Pt, and Rh using density functional theory calculations; the structures reported shed new light on experimental observations and underscore the importance of solvent–solvent interactions at high coverage. We investigate the relationship of potential of zero charge (PZC) to metal work function, reporting results in agreement with experimental measurements. We develop a model to explain the effects of solvent chemisorption and orientation on the PZC to within a mean absolute deviation of 0.08–0.12 V for all facets studied. Our electrostatic field dependent phase diagram agrees with spectroscopic observations and sheds new light on electrostatic field effects. This work provides new insight into experimental observations on acetonitrile metal interfaces and provides guidance for future studies of acetonitrile and other nonaqueous solvent interfaces with transition metals.

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

First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase

The effects of aqueous phase on the reactivity of phenol hydrogenation over Pt and Ni catalysts were investigated using density functional theory based ab initio molecular dynamics (AIMD) calculations. The adsorption of phenol and the first hydrogenation steps via three carbon positions (ortho, meta and para) with respect to the phenolic OH group were studied in both vacuum and liquid phase conditions. To gain insight into how the aqueous phase affects the metal catalyst surface, increasing water environments including singly adsorbed water molecule, mono- (9 water molecules), double layers (24 water molecules), and the bulk liquid water which (52 water molecules) on the Pt(111) and the Ni(111) surfaces were modeled. Compared to the vacuum/metal interfaces, AIMD simulation results suggest that the aqueous Pt(111) and Ni(111) interfaces have a lower metal work function in the order of 0.8 - 0.9 eV, thus, making the metals in aqueous phase stronger reducing agents and poorer oxidizing agents. Phenol adsorption from the aqueous phase is found to be slightly weaker that from the vapor phase. The first hydrogenation step of phenol at the ortho position of the phenolic ring is slightly favored over the other two positions. The polarization induced by the surrounding water molecules and the solvation effect play important roles in stabilizing the transition states associated with phenol hydrogenation by lowering the barriers of 0.1 - 0.4 eV. The detailed discussion on the basis of the interfacial electrostatics from the current study is very useful to understand the nature of a broader class of metal catalyzed reactions in liquid solution phase. This work was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences and Office of Energy Efficiency and Renewable Energy. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) and by the National Energy Research Scientific Computing Center (NERSC). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research.

aqueous phase↗
DOE OSTI2021

Strong Fermi-level pinning at metal contacts to halide perovskites

The performance of halide perovskite-based electronic and optoelectronic devices is often related to interfacial charge transport. To shed light on the underlying physical and chemical properties of CH 3 NH 3 PbI 3 (MAPbI 3 ) in direct contact with common electrodes Al, Ti, Cr, Ag, and Au, the evolution of interfacial properties and Fermi level pinning is systematically studied. Given a unique experimental facility, pristine interfaces without any exposure to ambient air were prepared. We observe aggregation of substantial amounts of metallic lead (Pb 0 ) at the metal/MAPbI 3 interface, resulting from the interfacial reaction between the deposited metal and iodine ions from MAPbI 3 . It is found that the Schottky barrier height at the metal/MAPbI 3 interface is independent of the metal work function due to strong Fermi level pinning, possibly due to the metallic Pb 0 aggregates, which act as interfacial trap sites. The charge neutrality level of MAPbI 3 is consistent with the energy level of Pb 0 -related defects, indicating that Pb 0 interfacial trap states can be nonradiative recombination sites. Here this work underlines that control of chemical bonding at interfaces is a key factor for designing future halide perovskite-based devices.

36 MATERIALS SCIENCE↗