Edge–Edge Interactions in Stacked Graphene Nanoplatelets
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solar (photovoltaic), charge transport, materials ↗
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Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes
Ion pairing within complex solutions and electrolytes is a difficult phenomenon to measure and investigate, yet it has significant impact upon macroscopic processes, such as crystal formation. Traditional methods of detecting and characterizing ion pairing are sensitive to contact ion pairs, may require minimum concentrations that limit applicability,and can have difficulty in characterizing solutions with many components. Because of its element specificity and sensitivity to local environment, X-ray absorption near edge structure (XANES) is a promising tool for investigating ion pairing in complex solutions. In concentrated sodium aluminate solutions, a shift in the pre-edge shoulder correlated to sodium concentration is observed, and the physical origins of that shift are investigated using energy specific time-dependent density functional theory of sub-ensembles obtained from ab-initio molecular dynamics. Two transitions are found to contribute to the pre-edge feature, yet they are anti-correlated with respect to the sodium...aluminate distance. Unexpectedly, this causes Al XANES to be an effective probe for longer-range ion interactions than the traditional counterparts of NMR or vibrational spectroscopies. Given the nature of the transitions involved, this observation may be extended to other systems where ion-ion interactions dominate, however a complete understanding of the contributing transitions is necessary for accurate analysis of XANES pre-edge features in concentrated electrolytes.
Wildman, Andrew↗
Far infrared edge photoresponse and persistent edge transport in an inverted InAs/GaSb heterostructure
Direct current (DC) transport and far infrared photoresponse were studied an InAs/GaSb double quantum well with an inverted band structure. The DC transport depends systematically upon the DC bias configuration and operating temperature. Surprisingly, it reveals robust edge conduction despite prevalent bulk transport in our device of macroscopic size. Under 180 GHz far infrared illumination at oblique incidence, we measured a strong photovoltaic response. We conclude that quantum spin Hall edge transport produces the observed transverse photovoltages. Overall, our experimental results support a hypothesis that the photoresponse arises from direct coupling of the incident radiation field to edge states.
Dyer, G. C.↗
Wild Band Edges: The Role of Bandgap Grading and Band-Edge Fluctuations in High-Efficiency Chalcogenide Devices
Band-edge effects - including grading, electrostatic fluctuations, bandgap fluctuations, and band tails - affect chalcogenide device efficiency. These effects now require more careful consideration as efficiencies increase beyond 20%. Several aspects of the relationships between band-edge phenomena and device performance for NREL absorbers are examined. For Cu(In, Ga)Se2 devices, recent increases in diffusion length imply changes to the optimum bandgap profile. The origin, impact, and modification of electrostatic and bandgap fluctuations are also discussed. The application of the same principles to devices based on CdTe, kesterites, and emerging absorbers (Cu2SnS3, CuSbS2), considering differences in materials properties, is examined.
14 SOLAR ENERGY↗
Evolution of edge pedestal transport between edge-localized modes in DIII-D
Not Available
Floyd, J. -P.↗
Modelling of edge localised modes and edge localised mode control
Edge Localised Modes (ELMs) in ITER Q = 10 H-mode plasmas are likely to lead to large transient heat loads to the divertor. To avoid an ELM induced reduction of the divertor lifetime, the large ELM energy losses need to be controlled. In ITER, ELM control is foreseen using magnetic field perturbations created by in-vessel coils and the injection of small D2 pellets. ITER plasmas are characterised by low collisionality at a high density (high fraction of the Greenwald density limit). These parameters cannot simultaneously be achieved in current experiments. Therefore, the extrapolation of the ELM properties and the requirements for ELM control in ITER relies on the development of validated physics models and numerical simulations. In this paper, we describe the modelling of ELMs and ELM control methods in ITER. The aim of this paper is not a complete review on the subject of ELM and ELM control modelling but rather to describe the current status and discuss open issues.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
General Method for Determination of the Surface Composition in Bimetallic Nanoparticle Catalysts from the L Edge X-ray Absorption Near-Edge Spectra
Bimetallic PtPd on silica nano-particle catalysts have been synthesized and their average structure determined by Pt L3 and Pd K-edge extended X-ray absorption finestructure (EXAFS) spectroscopy. The bimetallic structure is confirmed from elemental line scans by STEM for the individual 1-2 nm sized particles. A general method is described to determine the surface composition in bimetallic nanoparticles even when both metals adsorb, for example, CO. By measuring the change in the L3 X-ray absorption near-edge structure (XANES) spectra with and without CO in bimetallic particles and comparing these changes to those in monometallic particles of known size the fraction of surface atoms can be determined. The turnover rates (TOR) and neopentane hydrogenolysis and isomerization selectivities based on the surface composition suggest that the catalytic and spectroscopic properties are different from those in monometallic nano-particle catalysts. At the same neo-pentane conversion, the isomerization selectivity is higher for the PtPd catalyst while the TOR is lower than that of both Pt and Pd. As with the catalytic performance, the infrared spectra of adsorbed CO are not a linear combination of the spectra on monometallic catalysts. Density functional theory calculations indicate that the Pt-CO adsorption enthalpy increases while the Pd-CO bond energy decreases. The ability to determine the surface composition allows for a better understanding of the spectroscopic and catalytic properties of bimetallic nanoparticle catalysts.
bimetallic↗
Performance of Al-Mn Transition-Edge Sensor Bolometers in SPT-3G
SPT-3G is a polarization-sensitive receiver, installed on the South Pole Telescope, that measures the anisotropy of the cosmic microwave background (CMB) from degree to arcminute scales. The receiver consists of ten 150-mm-diameter detector wafers, containing a total of similar to 16,000transition-edge sensor (TES) bolometers observing at 95, 150, and 220 GHz. During the 2018-2019 austral summer, one of these detector wafers was replaced by a new wafer fabricated with Al-Mn TESs instead of the Ti/Au design originally deployed for SPT-3G. We present the results of in-laboratory characterization and on-sky performance of this Al-Mn wafer, including electrical and thermal properties, optical efficiency measurements, and noise-equivalent temperature. In addition, we discuss and account for several calibration-related systematic errors that affect measurements made using frequency-domain multiplexing readout electronics.
Al-Mn↗
Correlations between quasi-coherent fluctuations and the pedestal evolution during the inter-edge localized modes phase on DIII-D
Direct measurements of the pedestal recovery during an edge-localized mode cycle provide evidence that quasi-coherent fluctuations (QCFs) play a role in the inter-ELM pedestal dynamics. Using fast Thomson scattering measurements, the pedestal density and temperature evolutions are probed on sub-millisecond time scales to show a fast recovery of the density gradient compared to the temperature gradient. The temperature gradient appears to provide a drive for the onset of quasi-coherent fluctuations (as measured with the magnetic probe and the density diagnostics) localized in the pedestal. The amplitude evolution of these QCFs tracks the temperature gradient evolution including its saturation. Such correlation suggests that these QCFs play a key role in limiting the pedestal temperature gradient. The saturation of the QCFs coincides with the pressure gradient reaching the kinetic-ballooning mode (KBM) critical gradient as predicted by EPED1. Furthermore, linear microinstability analysis using GS2 indicates that the steep gradient is near the KBM threshold. Thus, the modeling and the observations together suggest that QCFs are consistent with dominant KBMs, although microtearing cannot be excluded as subdominant.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution
Highly active and low-cost catalysts for electrochemical reactions such as the hydrogen evolution reaction (HER) are crucial for the development of efficient energy conversion and storage technologies. Theoretical simulations have been instrumental in revealing the correlations between the electronic structure of materials and their catalytic activity, and guide the prediction and development of improved catalysts. However, difficulties in accurately engineering the desired atomic sites lead to challenges in making direct comparisons between experimental and theoretical results. In MoS2, the Mo-edge has been demonstrated to be active for HER whereas the S-edge is inert. Using a computational descriptor-based approach, we predict that by incorporating transition metal atoms (Fe, Co, Ni, or Cu) the S-edge site should also become HER active. Vertically standing, edge-terminated MoS2 nanofilms provide a well-defined model system for verifying these predictions. The transition metal doped MoS2 nanofilms show an increase in exchange current densities by at least two-fold, in agreement with the theoretical calculations. This work opens up further opportunities for improving electrochemical catalysts by incorporating promoters into particular atomic sites, and for using well-defined systems in order to understand the origin of the promotion effects.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Electronic structure and optical properties of CdS{sub x}Se{sub 1−x} solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations
The electronic structure and optical properties of a series of iso-electronic and iso-structural CdS{sub x}Se{sub 1−x} solid solution nanostructures have been investigated using X-ray absorption near edge structure, extended X-ray absorption fine structure, and X-ray excited optical luminescence at various absorption edges of Cd, S, and Se. It is found that the system exhibits compositions, with variable local structure in-between that of CdS and CdSe accompanied by tunable optical band gap between that of CdS and CdSe. Theoretical calculation using density functional theory has been carried out to elucidate the observations. It is also found that luminescence induced by X-ray excitation shows new optical channels not observed previously with laser excitation. The implications of these observations are discussed.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers
Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Neural network assisted analysis of bimetallic nanocatalysts using X-ray absorption near edge structure spectroscopy
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99 GENERAL AND MISCELLANEOUS↗
Linear calculations of edge current driven kink modes with BOUT++ code
This work extends previous BOUT++ work to systematically study the impact of edge current density on edge localized modes, and to benchmark with the GATO and ELITE codes. Using the CORSICA code, a set of equilibria was generated with different edge current densities by keeping total current and pressure profile fixed. Based on these equilibria, the effects of the edge current density on the MHD instabilities were studied with the 3-field BOUT++ code. For the linear calculations, with increasing edge current density, the dominant modes are changed from intermediate-n and high-n ballooning modes to low-n kink modes, and the linear growth rate becomes smaller. The edge current provides stabilizing effects on ballooning modes due to the increase of local shear at the outer mid-plane with the edge current. For edge kink modes, however, the edge current does not always provide a destabilizing effect; with increasing edge current, the linear growth rate first increases, and then decreases. In benchmark calculations for BOUT++ against the linear results with the GATO and ELITE codes, the vacuum model has important effects on the edge kink mode calculations. By setting a realistic density profile and Spitzer resistivity profile in the vacuum region, the resistivity was found to have a destabilizing effect on both the kink mode and on the ballooning mode. With diamagnetic effects included, the intermediate-n and high-n ballooning modes can be totally stabilized for finite edge current density.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Tungsten dust impact on ITER-like plasma edge
The impact of tungsten dust originating from divertor plates on the performance of edge plasma in ITER-like discharge is evaluated using computer modeling with the coupled dust-plasma transport code DUSTT-UEDGE. Different dust injection parameters, including dust size and mass injection rates, are surveyed. It is found that tungsten dust injection with rates as low as a few mg/s can lead to dangerously high tungsten impurity concentrations in the plasma core. Dust injections with rates of a few tens of mg/s are shown to have a significant effect on edge plasma parameters and dynamics in ITER scale tokamaks. The large impact of certain phenomena, such as dust shielding by an ablation cloud and the thermal force on tungsten ions, on dust/impurity transport in edge plasma and consequently on core tungsten contamination level is demonstrated. It is also found that high-Z impurities provided by dust can induce macroscopic self-sustained plasma oscillations in plasma edge leading to large temporal variations of edge plasma parameters and heat load to divertor target plates.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Ab Initio Methods for L-edge X-ray Absorption Spectroscopy
The theoretical prediction of X-ray absorption spectra (XAS) has become common- place in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until recently few rst-principles works have mod- eled L-edge XAS due to the presence of strong spin-orbit coupling in the 2p orbitals which splits the observed peaks into multiple groups of features. Therefore, a proper description of spin-orbit coupling is vital for the successful prediction of L-edge spectra. A number of new approaches that incorporate spin-orbit coupling have recently made advances in the computation of L-edge spectra. In this review, we describe recent work in computational L-edge XAS and how these methods may continue to improve in the future. Comparison of the advantages and disadvantages of the various approaches are considered, with special attention to not only the computational cost of the level of theory, but also the various approaches that can be used to compute the absorption spectra with a large number of high energy excited states.
Kasper, Joseph M.↗
Gyrokinetic neoclassical study of the bootstrap current in the tokamak edge pedestal with fully non-linear Coulomb collisions
As a follow-up on the drift-kinetic study of the non-local bootstrap current in the steep edge pedestal of tokamak plasma by Koh et al. [Phys. Plasmas 19, 072505 (2012)], a gyrokinetic neoclassical study is performed with gyrokinetic ions and drift-kinetic electrons. Besides the gyrokinetic improvement of ion physics from the drift-kinetic treatment, a fully non-linear Fokker-Planck collision operator—that conserves mass, momentum, and energy—is used instead of Koh et al.'s linearized collision operator in consideration of the possibility that the ion distribution function is non-Maxwellian in the steep pedestal. An inaccuracy in Koh et al.'s result is found in the steep edge pedestal that originated from a small error in the collisional momentum conservation. The present study concludes that (1) the bootstrap current in the steep edge pedestal is generally smaller than what has been predicted from the small banana-width (local) approximation [e.g., Sauter et al., Phys. Plasmas 6, 2834 (1999) and Belli et al., Plasma Phys. Controlled Fusion 50, 095010 (2008)], (2) the plasma flow evaluated from the local approximation can significantly deviate from the non-local results, and (3) the bootstrap current in the edge pedestal, where the passing particle region is small, can be dominantly carried by the trapped particles in a broad trapped boundary layer. A new analytic formula based on numerous gyrokinetic simulations using various magnetic equilibria and plasma profiles with self-consistent Grad-Shafranov solutions is constructed.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗