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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electron Tunneling and X-Ray Photoelectron Spectroscopy Studies of the Superconducting Properties of Nitrogen-Doped Niobium Resonator Cavities

Scanning tunneling microscopy and spectroscopy and X-ray photoelectron spectroscopy (XPS) have been used to investigate the differences between the surface electronic structures and chemical structure of typically prepared and N-doped Nb cutouts from superconducting radio frequency (SRF) cavities. The goal of this work is to get insights into the fundamental physics and materials mechanisms behind the striking decrease of the surface resistance with the radiofrequency magnetic field, which has been observed by many groups on N-doped Nb cavities. In particular, we address the effects of N-doping on the superconducting properties at the surface of SRF cavities. XPS measurements reveal a significantly more oxidized Nb 3d states on the N-doped Nb surfaces which is confirmed by tunneling spectroscopy measurements. Analysis of the tunneling spectra in the framework of a recent model (A. Gurevich and T. Kubo Phys. Rev. B 96, 184515 (2017)) shows that the N-doping greatly reduces local distribution of superconducting properties on the surface, causes a significant shrinkage of the metallic suboxide and changes the contact resistance between the metallic suboxide and the bulk niobium toward an optimum value, resulting in a lower surface resistance. Combination of these factors enables one to effectively tune the density of states at the surface and to reveal the decrease of the surface resistance with the radio frequency field which follows from the BCS theory. A slightly reduced average gap and a smaller coherence length, revealed by tunneling spectroscopy in the vortex cores, have been found in the N-doped Nb samples compared to typically prepared Nb samples, indicating a stronger impurity scattering caused by nitrogen doping in a moderately disordered material.

Lechner, Eric M.↗
DOE OSTI2020

Revealing Hidden Orbital Pseudospin Texture with Time-Reversal Dichroism in Photoelectron Angular Distributions

We performed angle-resolved photoemission spectroscopy (ARPES) of bulk 2H-WSe 2 for different crystal orientations linked to each other by time-reversal symmetry. We introduce a new observable called time-reversal dichroism in photoelectron angular distributions (TRDAD), which quantifies the modulation of the photoemission intensity upon effective time-reversal operation. We demonstrate that the hidden orbital pseudospin texture leaves its imprint on TRDAD, due to multiple orbital interference effects in photoemission. Our experimental results are in quantitative agreement with both the tight-binding model and state-of-the-art fully relativistic calculations performed using the one-step model of photoemission. While spin-resolved ARPES probes the spin component of entangled spin-orbital texture in multiorbital systems, we unambiguously demonstrate that TRDAD reveals its orbital pseudospin texture counterpart.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Assessment of the frequency and nature of erroneous x-ray photoelectron spectroscopy analyses in the scientific literature

Here, this study was undertaken to understand the extent and nature of problems in x-ray photoelectron spectroscopy (XPS) data reported in the literature. It first presents an assessment of the XPS data in three high-quality journals over a six-month period. This analysis of 409 publications showing XPS spectra provides insight into how XPS is being used, identifies the common mistakes or errors in XPS analysis, and reveals which elements are most commonly analyzed. More than 65% of the 409 papers showed fitting of XP spectra. An ad hoc group (herein identified as “the committee”) of experienced XPS analysts reviewed these spectra and found that peak fitting was a common source of significant errors. The papers were ranked based on the perceived seriousness of the errors, which ranged from minor to major. Major errors, which, in the opinion of the ad hoc committee, can render the interpretation of the data meaningless, occurred when fitting protocols ignored underlying physics and chemistry or contained major errors in the analysis. Consistent with other materials analysis data, ca. 30% of the XPS data or analysis was identified as having major errors. Out of the publications with fitted spectra, ca. 40% had major errors. The most common elements analyzed by XPS in the papers sampled and researched at an online database, include carbon, oxygen, nitrogen, sulfur, and titanium. A scrutiny of the papers showing carbon and oxygen XPS spectra revealed the classes of materials being studied and the extent of problems in these analyses. As might be expected, C 1s and O 1s analyses are most often performed on sp2-type materials and inorganic oxides, respectively. These findings have helped focus a series of XPS guides and tutorials that deal with common analysis issues. The extent of problematic data is larger than the authors had expected. Quantification of the problem, examination of some of the common problem areas, and the development of targeted guides and tutorials may provide both the motivation and resources that enable the community to improve the overall quality and reliability of XPS analysis reported in the literature.

Major, George H.↗
DOE OSTI2022

Technical and personal remembrances of David A. Shirley in studies of surface magnetism, photoelectron spectroscopy, EUV lithography, and hydrogen storage

This article describes the influence of Professor David A. Shirley on the research science of one of his Ph.D. students in the diverse areas of surface magnetism, x-ray photoelectron spectroscopy (XPS), spin-resolved XPS (SRXPS), extreme ultraviolet (EUV) lithography, and hydrogen storage materials science. Examples are given from the author's work on Cr(001) surface magnetism, XPS, and SRXPS studies of multiplet-splitting in core-level photoemission from Fe. In addition, Dave's influence in understanding the radiation-induced deposition of carbon on EUV optics is described, along with the use of XPS in deciphering how hydrogen storage materials are modified by repeated hydrogen adsorption/desorption cycling. The current status of these particular topics is briefly summarized. These technical remembrances are combined with some fond personal stories about Dave, in recognition of his passing on March 29, 2021.

Klebanoff, L. E.↗
DOE OSTI2022

Practical guide to understanding goodness-of-fit metrics used in chemical state modeling of x-ray photoelectron spectroscopy data by synthetic line shapes using nylon as an example

Chemical state analysis of a sample surface through fitting bell-shaped curves to x-ray photoelectron spectroscopic polymer data is reviewed using nylon to introduce and discuss aspects of data analysis. Different strategies for modeling chemistry in nylon spectra are presented and in so doing, a case is made to include in published science the design logic and implementation in terms of line shapes and optimization parameter constraints between components in a peak model. Imperfections in line shape relative to the true shape for photoemission lines, when compensated for using constraints to optimization parameters, are shown to provide chemical state information about a sample that justify, for peak models constructed with these limitations, metrics for goodness-of-fit different from those expected for pulse-counted data.

Materials Science↗
DOE OSTI2023

Insufficient reporting of x-ray photoelectron spectroscopy instrumental and peak fitting parameters (metadata) in the scientific literature

This study was motivated by earlier observations. It is a systematic examination of the adequacy of reporting of information (metadata) necessary to understand x-ray photoelectron spectroscopy (XPS) data collection and data analysis in the scientific literature. The information for this study was obtained from papers published in three high-quality journals over a six-month period in 2019 and throughout 2021. Each paper was evaluated to determine whether the authors had reported (percentages of the papers properly providing the information are given in parentheses) the spectrometer (66%), fitting software (15%), x-ray source (40%), pass energy (10%), spot size (5%), synthetic peak shapes in fits (10%), backgrounds in fits (10%), whether the XPS data are shown in the main body of the paper or in the supporting information (or both), and whether fitted or unfitted spectra were shown (80% of published spectra are fit). The Shirley background is the most widely used background in XPS peak fitting. The Al Kα source is the most widely used x-ray source for XPS data collection. CASAXPS is the most widely used fitting program for XPS data analysis. Further, there is good agreement between the results gathered during the two years of our survey. There are some hints the situation may be improving. This study also provides a list of the information/parameters that should be reported when XPS is performed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective

The principal intent of this Perspective is to review the mechanisms that are responsible for the shifts of binding energies, ΔBE, observed in x-ray photoelectron spectroscopy (XPS) measurements and so to relate the shifts to the electronic structure and the chemical bonding in the systems studied. To achieve this goal, several theoretical considerations are necessary beyond just the calculation of XPS BEs. Though briefly discussed here, we are not primarily interested in absolute values of BE or quantitation using relative intensities. Within the molecular orbital (MO) theory framework, it is shown that the analysis of orbital properties is critical for the correct interpretation of XPS. In particular, rigorous definitions are given for the initial state and final state contributions to BEs and to BE shifts, ΔBE. It is first shown how the BEs of core levels are related to the electronic structure by consideration of the BEs for a model atomic system to establish the origins and magnitudes of BE shifts. The mechanisms established for the model system are then applied to a review of XPS measurements and MO theory on a set of real examples. An important focus of the paper is to demonstrate that, in many cases, initial state mechanisms allow for a definitive interpretation of the XPS BE shifts and that an important role of theory is to provide qualitative explanations rather than quantitative agreement with XPS measurements. The mechanisms established are a guide to the interpretation of XPS measurements and consideration of these mechanisms may suggest additional calculations that would be useful. It is concluded that there is still a bright future for the coupling of ab initio MO theory with XPS measurements.

Materials Science↗
DOE OSTI2021

Chemical and structural characterization of EUV photoresists as a function of depth by standing-wave x-ray photoelectron spectroscopy

The success in the miniaturization of the electronic device constituents depends mostly on the photolithographic techniques. Recently, to achieve patterning at the sub-10-nm node, extreme ultraviolet (EUV) lithography has been introduced into high volume production. Continued scaling of EUV via increased numerical aperture to achieve nodes at 3-nm and below requires the development of fundamentally new patterning materials and new characterization methods. Current EUV-resist film thicknesses are in the 20- to 40-nm range, and further thickness reduction is required for the next generation. Therefore, interfaces become exceedingly important, and the properties of the resist film would be dominated by top and bottom interfacial effects. X-ray photoelectron spectroscopy (XPS) combined with standing-wave excitation (SW-XPS), a fairly new method in the EUV lithography field, previously had been largely applied in multilayers and superlattices for characterizing the composition and electronic structure of buried layers and interfaces as a function of depth. We applied the SW-XPS method to organic/inorganic photoresists to provide depth-selective information on their structural and chemical conditions of as a function of temperature, EUV exposure, different underlayers, and other fundamental parameters. As a first attempt, we perform an SW-XPS feasibility study on self-assembled monolayer (SAM) films after exposure to an electron beam. By SW-XPS, we determined that the interface between the Al 2 O 3 underlayer and the SAMs is smooth, with a mean roughness of about 0.2 nm. Moreover, we determined that the SAM chains are, on average, tilted by 1/430 deg off the sample normal. The SW-XPS results also suggest that the SAM is not a perfectly aligned and uniform monolayer, with some areas having thickness higher than a single monolayer. We demonstrated that SW-XPS can provide useful information on ultrathin materials with high potential for being used as a characterization method of organic/inorganic photoresists.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhanced cutoff energies for direct and rescattered strong-field photoelectron emission of plasmonic nanoparticles

Abstract The efficient generation, accurate detection, and detailed physical tracking of energetic electrons are of applied interest for high harmonics generation, electron-impact spectroscopy, and femtosecond time-resolved scanning tunneling microscopy. We here investigate the generation of photoelectrons (PEs) by exposing plasmonic nanostructures to intense laser pulses in the infrared (IR) spectral regime and analyze the sensitivity of PE spectra to competing elementary interactions for direct and rescattered photoemission pathways. Specifically, we measured and numerically simulated emitted PE momentum distributions from prototypical spherical gold nanoparticles (NPs) with diameters between 5 and 70 nm generated by short laser pulses with peak intensities of 8.0 × 10 12 and 1.2 × 10 13 W/cm 2 , demonstrating the shaping of PE spectra by the Coulomb repulsion between PEs, accumulating residual charges on the NP, and induced plasmonic electric fields. Compared to well-understood rescattering PE cutoff energies for strong-field photoemission from gaseous atomic targets (10× the ponderomotive energy), our measured and simulated PE spectra reveal a dramatic cutoff-energy increase of two orders of magnitude with a significantly higher contribution from direct photoemission. Our findings indicate that direct PEs reach up to 93 % of the rescattered electron cutoff energy, in contrast to 20 % for gaseous atoms, suggesting a novel scheme for the development of compact tunable tabletop electron sources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

EMPIRE Simulations of the July 2020 photoelectron driven cavity B-Dot experiments at the National Ignition Facility

Simulations of several of the end-irradiated cylindrical photoelectron driven cavity experiments (also known as B-Dot cavities) that were fielded during the July 1 through 2, 2020 shot series at the National Ignition Facility are presented in this report with comparisons to experimental measurements. All cavity B-Dots fielded on the second, third, fourth, fifth and seventh shots were simulated using coupled Integrated Tiger Series (ITS) Monte Carlo transport codes and the Electromagnetic Plasmas in Realistic Environments (EMPIRE) electromagnetic particle-in-cell code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗