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At least 1,693 records · Page 94

Hydration Mechanisms in Nanoparticle Interaction and Surface Energetics

Work on the project advanced molecular level understanding, prediction and control of nanoscale hydration in salt solutions under electric stimuli or ionic patterning. Permeation of nanoporous electrodes at preset voltage underlies the function of ultracapacitors. Transitory regulation of wetting in nanoporous media by electric field spans an array of applications in materials, energy storage, and separation sciences. The physically related modulation of nanoparticle solubility by surface charges can significantly extend the range of the nanomaterial applications, improve processing techniques, and potentially alleviate environmental concerns. Pore/solution equilibria, and activated kinetics of liquid gating by nanoconfined electrolytes are challenging problems at the forefront of experimental and theoretical research. Addressing these problems from a molecular perspective required the development of state-of-the-art simulation algorithms in statistical mechanics to capture complex processes in open systems under electric control. Parallel studies of wetting and dispersibility of polar and ionizing particles aim to uncover predictive relations between electrowetting, chemical functionalization, and geometry of nanomaterial particles. By nonequilibrium dynamic modeling, we elucidated electrolyte flow in nanochanels and associated electrokinetic energy conversion. Research on the program provided training opportunities for the next generation of scientists in computational chemistry. Insights, and methods from the project implicate broad segment of researchers in energy and nanosciences, materials and surface chemistry.

74 ATOMIC AND MOLECULAR PHYSICS↗

Synthesis and different property of yttrium doped ZnS nanoparticles

Yttrium doped ZnS samples Zn{sub 1-x}Y{sub x}S with nominal compositions (x = 0.00, 0.04 and 0.06) were synthesized by a chemical co - precipitation route at room temperature. The synthesized Zn{sub 1-x}Y{sub x}S nanoparticles were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and UV–VIS spectrometer. XRD patterns revealed that entire peaks corresponding to the various planes of cubic zinc blend structure with no segregation of Y. The lattice parameters were calculated for the Y doped ZnS using XRD data and it found to be slightly smaller than pure ZnS, which indicate substitution of Y in to ZnS lattice. The average crystallite size was calculated using Debye - Scherrer’s formula for pure and Y doped ZnS samples. It is observed that grain size is in the range 30 to 12 nm. Band gap of Y doped ZnS nanoparticles has been calculated using UV-Vis spectrometer. It is found that the band gap decreases as content of Y increases, It may be due the smaller average grain size or ionic radii. The functional groups and chemical interactions of Y substituted Zinc sulfide samples were detected peaks using FTIR spectra and observed the presence of functional groups in the samples. It outlines the formation of ZnS with the stretching vibrational mode around at 511 cm{sup −1}. It is evidently confirmed from FTIR spectra that yttrium substitutes into ZnS lattice.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

THE FUELING DIAGRAM: LINKING GALAXY MOLECULAR-TO-ATOMIC GAS RATIOS TO INTERACTIONS AND ACCRETION

To assess how external factors such as local interactions and fresh gas accretion influence the global interstellar medium of galaxies, we analyze the relationship between recent enhancements of central star formation and total molecular-to-atomic (H{sub 2}/H I) gas ratios, using a broad sample of field galaxies spanning early-to-late type morphologies, stellar masses of 10{sup 7.2}-10{sup 11.2} M{sub Sun }, and diverse stages of evolution. We find that galaxies occupy several loci in a ''fueling diagram'' that plots H{sub 2}/H I ratio versus mass-corrected blue-centeredness, a metric tracing the degree to which galaxies have bluer centers than the average galaxy at their stellar mass. Spiral galaxies of all stellar masses show a positive correlation between H{sub 2}/H I ratio and mass-corrected blue-centeredness. When combined with previous results linking mass-corrected blue-centeredness to external perturbations, this correlation suggests a systematic link between local galaxy interactions and molecular gas inflow/replenishment. Intriguingly, E/S0 galaxies show a more complex picture: some follow the same correlation, some are quenched, and a distinct population of blue-sequence E/S0 galaxies (with masses below key scales associated with transitions in gas richness) defines a separate loop in the fueling diagram. This population appears to be composed of low-mass merger remnants currently in late- or post-starburst states, in which the burst first consumes the H{sub 2} while the galaxy center keeps getting bluer, then exhausts the H{sub 2}, at which point the burst population reddens as it ages. Multiple lines of evidence suggest connected evolutionary sequences in the fueling diagram. In particular, tracking total gas-to-stellar mass ratios within the fueling diagram provides evidence of fresh gas accretion onto low-mass E/S0s emerging from their central starburst episodes. Drawing on a comprehensive literature search, we suggest that virtually all galaxies follow the same evolutionary patterns found in our broad sample.

79 ASTRONOMY AND ASTROPHYSICS↗

Trap-Assisted Dopant Compensation Prevents Shunting in poly-Si Passivating Interdigitated Back Contact Silicon Solar Cells

Interdigitated back contact (IBC) solar cells achieve the highest efficiencies of single-junction architectures, but complicated patterning of the rear fingers and spreading of dopants during processing inhibit their mainstream adoption due to concerns of shunting between the IBC fingers. One method of simplifying patterning at the rear is by using contact masks combined with plasma-enhanced chemical vapor deposition (PECVD) or ion implantation. However, the intrinsic isolation region becomes contaminated during high-temperature annealing by lateral diffusion of dopants and during masked PECVD by spreading of dopant radicals through region between the mask and the substrate. Despite this contamination, we show through scanning spreading resistance microscopy and Kelvin probe force microscopy that a ~20 µm wide compensating region exists with high enough resistivity to prevent shunting. We model this p-i-n poly-Si system using two simulation models: a simple resistor model considering only the capture of charge carriers by trap defects in poly-Si to reduce the conductivity, and a more refined 1-dimensional finite element model using Poisson’s equation, drift-diffusion equations, and recombination of carriers. Using this model, we show that high defect density significantly decreases the current across the region between the p- and n-type fingers, preventing shunting.

atom probe↗

Quantum Mechanical Simulations of Complex Nanostructures for Photovoltaic Applications

A quantitative understanding of the electronic excitations in nanostructures, especially complex nanostructures, is crucial for making new-generation photovoltaic (PV) cells based on nanotechnology, which have high efficiency and low cost. Yet current quantum mechanical simulation methods are either computationally too expensive or not accurate and reliable enough, hindering the rational design of the nanoscale PV cells. The PI seeks to develop new methodologies to overcome the challenges in this very difficult and long-lasting problem, pushing the field forward so that electronic excitations can be accurately predicted for systems involving thousands of atoms. The primary objective of this project is to develop new approaches for electronic excitation calculations that are more accurate than traditional density functional theory (DFT) and are applicable to systems larger than what current beyond-DFT methods can treat. In this proposal, the PI will first address the excited-state problem within the DFT framework to obtain quasiparticle energies from both Kohn-Sham (KS) eigenvalues and orbitals; and the electron-hole binding energy will be computed based on screened Coulomb interaction of corresponding DFT orbitals. The accuracy of these approaches will be examined against many-body methods of GW/BSE and quantum Monte Carlo (QMC). The PI will also work on improving the accuracy and efficiency of the GW/BSE and QMC methods in electronic excitation computations by using better KS orbitals obtained from orbital-dependent DFT as inputs. Then an extended QMC database of ground- and excited-state properties will be developed, and this will be spot checked and supplemented with data from GW/BSE calculations. The investigation will subsequently focus on the development of an improved exchange-correlation (XC) density functional beyond the current generalized gradient approximation (GGA) level of parameterization, with parameters fitted to the QMC database. This will allow the ground-state properties of focus systems to be more precisely predicted using DFT. These new developments will then be applied to investigate a chosen set of complex nanostructures that have great potential for opening new routes in designing materials with improved transport, electronic, and optical properties for PV and other optoelectronic usages: (1) Hybrid interfaces between materials with distinct electronic and optical properties, such as organic molecules (conjugated polymers, e.g. P3HT) and inorganic semiconducting materials (Si and ZnO). Complicated interface structures, including interface bonding configurations, compositional and geometrical blending patterns, interfacial defects, and various sizes and shapes of inorganic nanomaterials, will be considered for the purpose of understanding the working mechanisms of present organic/nano PV systems and designing optimum interface structures for fast charge separation and injection. (2) Complex-structured semiconducting nanomaterials that could induce charge separation without pn- or hetero-junctions. The new methodology will allow the PI to investigate the performance of realistic semiconducting nanomaterials of internal (impurities, defects, etc.) and external (uneven surface, mechanical twisting and bending, surface chemistry, etc.) complexities on optical absorption and charge transport against charge trapping and recombination. Of particular interest is whether such structural complexity in a single material could even be beneficial for PV usage, for example, charge separation through morphology control. Successful completion of the proposed DFT methodology would have a far-reaching impact on our ability to study and exploit the nature of electronic excitations in complex materials, advancing the design of next-generation electronic and optoelectronic devices in all facets of renewable energy conversion and storage, including photovoltaics, thermoelectricity, photochemistry, etc.

14 SOLAR ENERGY↗

Size dependence of second-harmonic generation at the surface of microspheres

The resonance-enhanced surface second-harmonic generation (SHG) from a suspension of polystyrene microspheres was investigated as a function of particle size in a range of the order of the fundamental wavelength for two different second-harmonic-enhancing dyes--malachite green and pyridine 1. The two dyes gave the same strongly modulated pattern of the forward second-harmonic scattering efficiency. Direct comparison to the nonlinear Rayleigh-Gans-Debye (NLRGD) and nonlinear Wentzel-Kramers-Brillouin (NLWKB) model predictions showed that the NLWKB model reproduces the overall trend in the size dependence but fails with respect to the strong modulations. The standard NLRGD model was found to fail altogether in the present particle size range, which was well beyond the observed upper particle size for which the NLRGD and NLWKB models give comparable results. A generalization of the NLRGD model to allow for dispersion and to use the particle refractive indices instead of those of the surrounding medium extended its applicability range by almost an order of magnitude in particle size. There is a pronounced maximal SHG efficiency for particles with a radius that is close to the fundamental wavelength inside the particle. The optically soft particle approximation is inadequate to describe the SHG in this particle size range, as refraction and reflection of the waves at the particle surface have a decisive influence. Dispersion of the media plays a negligible role for particle sizes up to about twice the optimal one for SHG.

74 ATOMIC AND MOLECULAR PHYSICS↗

Structure-property correlation in epitaxial (2 0 0) rutile films on sapphire substrates

We have investigated the influence of the deposition variables on photocatalytic properties of epitaxial rutile films. Despite a large lattice misfit of rutile with sapphire substrate, (2 0 0) epitaxial layers were grown on (0 0 0 1)sapphire by domain matching epitaxy paradigm. Using {phi}-scan XRD and cross section TEM, the epitaxial relationship was determined to be rutile(1 0 0)||sapphire(0 0 0 1), rutile(0 0 1)||sapphire(1 0 -1 0), and rutile(0 1 0)||sapphire(1 -2 1 0). Based on the XRD patterns, increasing the repetition rate introduced tensile stress along the film normal direction, which may arise as a result of trapped defects. Formation of such defects was studied by UV-VIS, PL, and XPS techniques. AFM studies showed that the film roughness increases with the repetition rate. Finally, photocatalytic performance of the layers was investigated through measuring decomposition rate of 4-chlorophenol on the films surface. The films grown at higher frequencies revealed higher photocatalytic efficiency. This behavior was mainly related to formation of point defects which enhance the charge separation. - Graphical abstract: In this report, epitaxial rutile TiO{sub 2} thin films were deposited by PLD process under various deposition rates (frequencies) and their physical and chemical properties, especially photocatalytic performance, were investigated. It was found that photocatalytic efficiency improves when frequency increases. This behavior was mainly related to formation of point defects which enhance the charge separation. Highlights: Black-Right-Pointing-Pointer Rutile epitaxial thin films were deposited via PLD process under different frequencies. Black-Right-Pointing-Pointer Defect characteristic was studied. Black-Right-Pointing-Pointer Photocatalytic performance of the layers was investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Properties of the Fundamental Optical Functions of Magnesium Silicide

The spectra of 16 optical Mg{sub 2}Si functions in the range from 0 to 11 eV at 77 K are determined. They contain five maxima and shoulders due to interband transitions and metastable excitons, as well as the maxima of bulk and surface plasmons at ~9.56 and ~7.30 eV. Their peculiarities and general patterns of behavior are established. Calculations were performed based on a well-known experimental reflection spectrum in the range from 0 to 11 eV at 77 K. The integral spectra of the imaginary parts of the permittivity ε{sub 2}(E), characteristic bulk (–Im ε{sup –1}), and surface (–Im (1 + ε){sup –1}) energy losses of electrons are expanded into elementary components in the region from 2 to 5 eV. The main parameters of the transition components were determined, including the energies of their maxima and oscillator strengths. Calculations were carried out using computer programs based on the Kramers–Kronig relations and known analytical formulas for the correlation between optical functions, as well as an improved nonparametric method of combined Argand diagrams taking into account the effective number of valence electrons participating in the formation of individual bands. Instead of five maxima and shoulders of the integral spectra, 17 elementary bands with oscillator strengths in the range from 0.0003 to 1.92 were established. They are due to transverse and longitudinal type excitonic and interband transitions. Based on known theoretical calculations, we propose herein the localization and assumed nature of the optical transition bands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

94 {beta}-Decay Half-Lives of Neutron-Rich 55Cs to 67Ho: Experimental Feedback and Evaluation of the r-Process Rare-Earth Peak Formation

The β-decay half-lives of 94 neutron-rich nuclei 144$-$151 Cs, 146$-$154 Ba, 148$-$156 La, 150$-$158 Ce, 153$-$160 Pr, 156$-$162 Nd, 159$-$163 Pm, 160$-$166 Sm, 161$-$168 Eu, 165$-$170 Gd, 166$-$172 Tb, 169$-$173 Dy, 172$-$175 Ho, and two isomeric states 174m Er, 172m Dy were measured at the Radioactive Isotope Beam Factory, providing a new experimental basis to test theoretical models. Strikingly large drops of β-decay half-lives are observed at neutron-number N = 97 for 58 Ce, 59 Pr, 60 Nd, and 62 Sm, and N = 105 for 63 Eu, 64 Gd, 65 Tb, and 66 Dy. Lastly, features in the data mirror the interplay between pairing effects and microscopic structure. r-process network calculations performed for a range of mass models and astrophysical conditions show that the 57 half-lives measured for the first time play an important role in shaping the abundance pattern of rare-earth elements in the solar system

Wu, J.↗

An efficient computational framework for charge density estimation in twisted bilayer graphene

Electronic properties such as band structure and Fermi velocity in low-angle twisted bilayer graphene (TBG) are intrinsically dependent on the atomic structure. Rigid rotation between individual graphene layers provides an approximate description of the bilayer symmetry. Upon relaxation, in-plane displacement of the atoms in low angle TBG causes a change in the symmetry through the enlargement of the AB stacking regions and the reduction in size of AA and SP stacking regions. However, the effect of this in-plane relaxation on the charge density remains unexplored, because the necessary electronic structure calculations of such large supercells of low twist angle TBG are computationally infeasible. Therefore, we develop a computationally efficient framework that enables the exploration of the charge density symmetry of the low twist angle TBG. This framework is based on the Fourier representation of the charge density which presents high intensity Bragg peaks. Here we find that with the decrease of twist angle, low intensity satellite peaks also become apparent. Our framework incorporates these satellite peaks which reveals transformation of symmetry in the charge density distribution from high to low twist angle TBG. One striking outcome is the demonstration of the electron localization in the AA region of low twist angle TBG. Our framework helps to explain the effect of the atomistic relaxation on the charge density distribution and thus, it provides information about exotic electronic properties of low twist angle TBG at a low computational expense.

36 MATERIALS SCIENCE↗

Probing two-path electron quantum interference in strong-field ionization with time-correlation filtering

We report attosecond dynamics in strong-field tunnel ionization are encoded in intricate holographic patterns in the photoelectron momentum distributions. These patterns show the interference between two or more superposed quantum electron trajectories, which are defined by their ionization times and subsequent evolution in the laser field. We determine the ionization time separation between interfering pairs of electron orbits by performing a differential Fourier analysis on the measured momentum spectrum. We identify electron holograms formed by trajectory pairs whose ionization times are separated by less than a single quarter cycle, between a quarter cycle and half cycle, between a half cycle and three fourths of a cycle, and a full cycle apart. We compare our experimental results to the predictions of the Coulomb quantum orbit strong-field approximation (CQSFA) with significant success. We also time-filter the CQSFA trajectory calculations to demonstrate the validity of the technique on spectra with known time correlations. As a general analysis technique, the filter can be applied to all energy- and angularly resolved data sets to recover time correlations between interfering electron pathways, providing an important tool to analyze any strong-field ionization spectra. Moreover, it is independent of theory and can be applied directly to experiments, without the need of a direct comparison with orbit-based theoretical methods.

74 ATOMIC AND MOLECULAR PHYSICS↗

Effects of Individual Ion Energies on Charge Measurements in Fourier Transform Charge Detection Mass Spectrometry (FT-CDMS)

A method to correct for the effect of ion energy on charge measurements of individual ions trapped and weighed with charge detection mass spectrometry (CDMS) is demonstrated. Ions with different energies induce different signal patterns inside an electrostatic ion trap. The sum of the amplitudes of the fundamental and second harmonic frequencies in the Fourier transform of the induced signal, which has been used to obtain the ion charge, depends on both ion energy and charge. The amplitudes of the fundamental frequencies of ions increase over time as ions lose energy by collisions with background gas and solvent loss from larger ions. Model ion signals are simulated with the same time-domain amplitude at different energies and frequencies and the resulting fundamental frequency amplitudes are used to normalize real ion signals for energy and frequency effects. The fundamental frequency amplitude decreases dramatically below 20 kHz and increases by ~ 17% from the highest energy to lowest energy that is stable with a given trap potential at all frequencies. Normalizing the fundamental frequency amplitude with the modeled amplitudes removes the systematic changes in the charge measurement of polyethylene glycol (PEG) and other ions and makes it possible to signal average the amplitude over long times, which reduces the charge uncertainty to 0.04% for a PEG ion for a 500-ms measurement. This method improves charge measurement accuracy and uncertainty, which are important for high-accuracy mass measurement with CDMS. .

74 ATOMIC AND MOLECULAR PHYSICS↗

Thermal relaxation of strain and twist in ferroelectric hexagonal boron nitride moiré interfaces

New properties can arise at van der Waals (vdW) interfaces hosting a moiré pattern generated by interlayer twist and strain. However, achieving precise control of interlayer twist/strain remains an ongoing challenge in vdW heterostructure assembly, and even subtle variation in these structural parameters can create significant changes in the moiré period and emergent properties. Characterizing the rate of interlayer twist/strain relaxation during thermal annealing is critical to establish a thermal budget for vdW heterostructure construction and may provide a route to improve the homogeneity of the interface or to control its final state. Here, we characterize the spatial and temporal dependence of interfacial twist and strain relaxation in marginally-twisted hBN/hBN interfaces heated under conditions relevant to vdW heterostructure assembly and typical sample annealing. We find that the ferroelectric hBN/hBN moiré at very small twist angles (θ ≤ 0.1°) relaxes minimally during annealing in air at typical assembly temperatures of 170°C. However, at 400°C, twist angle relaxes significantly, accompanied by a decrease in spatial uniformity. Uniaxial heterostrain initially increases and then decreases over time, becoming increasingly non-uniform in direction. Structural irregularities such as step edges, contamination bubbles, or contact with the underlying substrate result in local inhomogeneity in the rate of relaxation.

2D materials↗

Analysis of RF Sheath-Driven Tungsten Erosion at RF Antenna in the WEST Tokamak

This study applies the newly developed STRIPE (Simulated Transport of RF Impurity Production and Emission) framework to analyze tungsten (W) erosion at RF antenna structures in the WEST tokamak. STRIPE integrates SolEdge3x for edge plasma backgrounds, COMSOL for 3D RF sheath potentials, RustBCA for sputtering yields, and GITR for impurity transport and ion energy–angle distributions. Building on prior work by Kumar et al. (2025) Nuclear Fusion, 65, 076039, which validated STRIPE for WEST ICRH discharge #57877, the present study provides a spatially resolved assessment of gross W erosion at both Q2 antenna limiters under ohmic and ICRH conditions. Simulations using 2D SolEdge3x profiles in COMSOL capture rectified sheath potentials exceeding 300 V, leading to strong upper-limiter localization. Both poloidal and toroidal asymmetries are observed and attributed to RF sheath effects, with modeled erosion patterns deviating from experiment—highlighting sensitivity to sheath geometry and plasma resolution. Erosion is driven primarily by high-charge-state oxygen ions (O6+–O8+), while D+ plays a negligible role. Assuming a plasma composition of 1% oxygen and 98% deuterium, STRIPE predicts a 30-fold increase in gross W erosion from ohmic to ICRH phases, consistent with a >25-fold rise in W-I (400.9 nm) brightness. Quantitative agreement is within 5% in the ohmic phase and 30% under ICRH, demonstrating predictive capability. Importantly, the study shows that the magnitude of ICRH-driven W erosion depends strongly on the concentration of light impurities (O, B, N, C), which drive sputtering through high charge states. Cleaner plasma conditions with reduced impurity content are therefore expected to substantially mitigate antenna W sources in WEST and other toroidal fusion devices. These findings establish STRIPE as a predictive framework for RF-induced plasma–material interactions and support its application to reactor-scale antenna design.

Kumar, Atul [ORNL] (ORCID:0000000277475210)↗

Preliminary Evaluation of Driver Fuel Plates and Reduced Sodium Temperature to Increase Fast Test Reactor Experimental Neutron Irradiation Capabilities

All sodium-cooled fast test reactors operated so far have used essentially the same fuel geometrical ar-rangement, namely cylindrical fuel pins assembled into a triangular array in hexagonal fuel assemblies. Fuel compositions and dimensions may vary but the overall geometrical pattern remains identical. Fur-thermore, most sodium-cooled reactors have operated, and still operate, with core-average inlet and outlet sodium temperatures of, respectively, 350-400°C and 500-550°C. The present preliminary study revisits the standard fuel assembly geometry as well as operating tempera-tures to evaluate potential impact on fast test reactor neutron irradiation capabilities. The reference fuel is U-20Pu-10Zr. Pin (reference) and plate geometries are considered together with two sets of core-average sodium inlet/outlet temperatures: 350/500°C (reference) and 200/400°C. More prototypic environments could be obtained inside ad-hoc irradiation testing vehicles that are independent from the reactor primary coolant. Everything else being the same, fuel temperature is significantly lower in plates than in pins. Therefore, plates could in principle accommodate higher plutonium content, thus, reducing the need for uranium enrichment or allowing the use of lower quality plutonium (U-xPu-10Zr thermal conductivity and solidus temperature decrease as x increases, hence, necessitating additional thermal margins). For the reference pin configuration, lowering the inlet/outlet sodium temperatures from the reference 350/500°C down to 200/400°C provides additional thermal margins that can be used to increase the peak fast flux from about 4.5 × 10 15 n/cm 2 -s to 6 ×10 15 n/cm 2 -s for the same core power of 300 MW. Assuming 300 Equivalent Fuel Power Days (EFPD) of operation per calendar year, a (steel) test article could accu-mulate up to 75 dpa/year. The use of fuel plates provides even more thermal margins which may allow the peak fast flux to reach values as high as 8 × 10 15 n/cm 2 -s for both sets of inlet/outlet temperatures. In this environment, a test article could accumulate up to 95 dpa/year assuming 300 EFPD/year, hence greatly accelerating irradiation testing. Allowing a fast test reactor to operate over a wide range of inlet/outlet temperatures could add significant flexibility to its neutron irradiation capabilities. Steel present in the driver fuel assemblies is not expected to accumulate more than 90 displacements per atom (dpa) over its lifetime. Hence, steel alloys that are not suited for very high dpa but can operate over a wide range of temperatures (from low to high) would be appropriate for this application. Finally, because pin and plate assemblies fit on the same grid plate, a fast test reactor could in principle start-up with standard fuel pin assemblies and, later on, move to a plate-type Mark-II fuel to further in-crease its neutron irradiation capabilities while potentially reducing the level of uranium enrichment needed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A step closer to visualizing the electron___phonon interplay

The origin of the very high superconducting transition temperature (Tc) in ceramic copper oxide superconductors is one of the greatest mysteries in modern physics. In the superconducting state, electrons form pairs (known as Cooper pairs) and condense into the superfluid state to conduct electric current with zero resistance. For conventional superconductors, it is well established that the 2 electrons in a Cooper pair are 'bonded' by lattice vibrations (phonons), whereas in high-Tc superconductors, the 'glue' for the Cooper pairs is still under intense discussion. Although the high transition temperature and the unconventional pairing symmetry (d-wave symmetry) have led many researchers to believe that the pairing mechanism results from electron-electron interaction, increasing evidence shows that electron-phonon coupling also significantly influences the low-energy electronic structures and hence may also play an important role in high-Tc superconductivity. In a recent issue of PNAS, Carbone et al. use ultrafast electron diffraction, a recently developed experimental technique, to attack this problem from a new angle, the dynamics of the electronic relaxation process involving phonons. Their results provide fresh evidence for the strong interplay between electronic and atomic degrees of freedom in high-Tc superconductivity. In general, ultrafast spectroscopy makes use of the pump-probe method to study the dynamic process in material. In such experiments, one first shoots an ultrafast (typically 10-100 fs) 'pumping' pulse at the sample to drive its electronic system out of the equilibrium state. Then after a brief time delay ({Delta}t) of typically tens of femtoseconds to tens of picoseconds, a 'probing' pulse of either photons or electrons is sent in to probe the sample's transient state. By varying {Delta}t, one can study the process by which the system relaxes back to the equilibrium state, thus acquiring the related dynamic information. This pump-probe experiment is reminiscent of the standard method used by bell makers for hundreds of years to judge the quality of their products (hitting a bell then listening to how the sound would fade away), albeit the relevant time scale here is way beyond tens of femtoseconds. Traditionally, ultrafast spectroscopy was carried out to study gas-phase reactions, but it has also been applied to study condensed phase systems since the development of reliable solid-state ultrafast lasers approximately a decade ago. In addition, the ability to control pulse width, wavelength, and amplification of the output of Ti:Sapphire lasers has further increased the capability of this experimental method. During the past decade, many ultrafast pump-probe experiments have been carried out in various fields by using different probing methods, such as photo-resistivity, fluorescence yield, and photoemission, and they have revealed much new information complementary to the equilibrium spectroscopy methods used before. Carbone et al. used the photon-pump, electron (diffraction)-probe method. The pumping photon pulse first drives the electrons in the sample into an oscillating mode along its polarization direction. Then during the delay time, these excited electrons can transfer excess energy to the adjacent nuclei and cause crystal lattice vibration on their way back to the equilibrium state. An ultrashort electron pulse is shot at the sample at various time delays {Delta}t and the diffraction pattern is collected. Because the electron diffraction pattern is directly related to the crystal lattice structure and its motion, this technique provides a natural way to study the electron-phonon coupling problem. Furthermore, by adjusting the pump pulse's relative polarization with respect to the Cu-O bond direction, Carbone et al. were able to acquire the electron-phonon coupling strength along different directions. Focusing on the lattice dynamic along the c axis, Carbone et al. found that the c-axis phonons in the optimally-doped Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} (Bi2212) are coupled to the electrons with different strength along different directions within the CuO{sub 2} plane. The coupling strength reaches its largest value along the 2 Cu-O bond directions and becomes the weakest along the bisector of the angle formed by the 2 Cu-O bonds. As pointed out by Carbone et al., these observations agree well with the calculated coupling strength between electrons and the buckling phonons. Furthermore, their observation of this anisotropic electron-phonon coupling also agrees with results from angle-resolved photoemission (ARPES), which measures the equilibrium-state properties of materials. In ARPES measurements, electron-phonon coupling manifests itself as a kink anomaly in the band dispersion and a corresponding sudden broadening in the spectral width.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Imaging Electrons in Two Dimensional Materials (Final report)

Two-dimensional (2D) materials have extraordinary characteristics that offer promising new approaches for science and technology. Electrons in graphene can move ballistically through a sheet, even though it is only a single atom thick. And transition metal dichalcogenide materials can be cleaved into 2D flakes of all types – metals, semiconductors, insulators, magnetic materials, and superconductors. To benefit from these discoveries, the science needs to be understood to transform 2D materials into useful new devices and systems. The evolution in time of atomic scale graphene structures has been studied in time with a transmission electron microscope (TEM), and ballistic transport of electrons in graphene was been imaged using a cooled scanning probe microscope (SPM), as well as electron motion in MoS 2 . Graphene is only one atom thick but is extremely strong, creating the opportunity to fabricate atomic scale structures in the lateral direction. Using an atomic resolution TEM, a suspended sheet of graphene can be shaped by a Si impurity atom on its surface that acts like a chisel to open up apertures, one atom at a time. The electrons in the TEM provide both the chiseling energy and the ability to image the results. Electrons and holes in graphene form a new type of electronic system with conical conduction and valence bands that meet at the Dirac point, with no energy gap. For moderate densities, the carriers form a Fermi liquid with ballistic transport over micron-scale distances. Using a cooled SPM the cyclotron orbit of electrons in graphene has been imaged. In the magnetic focusing regime, electrons leaving a point contact circle around and leave from a second point contact when the cyclotron diameter is equal to the contact spacing. The paths of electrons are focused - they enter at different angles but converge again at the exiting contact. When the SPM tip knocks an electron out of its orbit, an imaging signal is created. The ballistic motion of carriers in graphene opens the way for ballistic devices that manipulate beams of electrons and holes. Our collaborator Gil-Ho Lee, in Philip Kim's group, created a collimating contact by placing zig-zag absorbers on either side of entering electrons. Our cooled SPM was used to image the electron beam and determine its 9-degree halfwidth. By changing the gate voltage, a collimated beam of holes was also created, opening the way for colliding beam experiments. Coherent beams of carriers are desirable for quantum information processing. Via Andreev reflection, superconducting contacts can covert Cooper pairs in a superconductor to an ingoing and outgoing electrons and holes. Using our cooled SPM, Andreev reflection was imaged from a superconducting contact on a graphene device. Magnetic focusing was used to create an incoming beam of electrons and an outgoing beam of holes, detected by a third point contact. The images show a clear transition from normal reflection above the superconducting transition temperature to Andreev reflection as the device is cooled. Transition metal dichalcogenides offer a wide array of materials that can be exfoliated into ultrathin 2D sheets. A cooled SPM can be used to detect quantum dots as well as to image electron flow. The tip charge capacitively couples to electrons on the dot, acting as a gate to tune the dot conductance. Coulomb blockade peaks appear as a bullseye pattern in an SPM image as the tip is raster scanned above the dot. This approach was used to detect quantum dots in a MoS 2 channel as the carrier density was reduced and electrons pooled in low energy points. Through our DOE supported research, cooled SPM imaging has proven to be a very useful tool to uncover the motion of electrons and holes in the new quantum materials graphene and MoS 2 .

36 MATERIALS SCIENCE↗

Reentrant stability of Bose-Einstein-condensate standing-wave patterns

We describe standing-wave patterns induced by an attractive finite-ranged external potential inside a large Bose-Einstein Condensate (BEC). As the potential depth increases, the time-independent Gross-Pitaevskii equation develops pairs of solutions that have nodes in their wave function. We elucidate the nature of these states and study their dynamical stability. Although we study the problem in a two-dimensional BEC subject to a cylindrically symmetric square well potential of a radius that is comparable to the coherence length of the BEC, our analysis reveals general trends that are valid in two and three dimensions, independent of the symmetry of the localized potential well, and suggestive of the behavior in general short-range and large-range potentials. One set of nodal BEC wave functions resembles the single particle n-node bound-state wave function of the potential well, the other wave functions resemble the n-1-node bound-state wave function with a kink state pinned by the potential. The second state, though corresponding to the lower free energy value of the pair of n-node BEC states, is always unstable, whereas the first can be dynamically stable in intervals of the potential well depth, implying that the standing-wave BEC can evolve from being dynamically unstable to stable and back to unstable as the potential well is adiabatically deepened - a phenomenon that we refer to as 'reentrant dynamical stability'.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗