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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Plasmons in the Kagome metal CsV 3 Sb 5

Plasmon polaritons, or plasmons, are coupled oscillations of electrons and electromagnetic fields that can confine the latter into deeply subwavelength scales, enabling novel polaritonic devices. While plasmons have been extensively studied in normal metals or semimetals, they remain largely unexplored in correlated materials. In this paper, we report infrared (IR) nano-imaging of thin flakes of CsV3Sb5, a prototypical layered Kagome metal. We observe propagating plasmon waves in real-space with wavelengths tunable by the flake thickness. From their frequency-momentum dispersion, we infer the out-of-plane dielectric function that is generally difficult to obtain in conventional far-field optics, and elucidate signatures of electronic correlations when compared to density functional theory (DFT). We propose correlation effects might have switched the real part of ϵ c from negative to positive values over a wide range of middle-IR frequencies, transforming the surface plasmons into hyperbolic bulk plasmons, and have dramatically suppressed their dissipation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.

Science & Technology - Other Topics↗
DOE OSTI2021

In situ plant materials hyperspectral imaging by multimodal scattering near-field optical microscopy

Plant cells are elaborate three-dimensional polymer nano-constructs with complex chemistry. The bulk response of plants to light, in the far-field, is ultimately encoded by optical scattering from these nano-constructs. Their chemical and physical properties may be acquired through their interaction with a modulated nano-tip using scattering scanning near-field optical microscopy. Here, using this technique, we present 20 nm spatial resolution mechanical, spectral and optical mappings of plant cell walls. We first address the problem of plant polymers tracking through pretreatment and processing. Specifically, cellulose and lignin footprints are traced within a set of delignified specimen, establishing the factors hindering complete removal of lignin, an important industrial polymer. Furthermore, we determine the frequency dependent dielectric function ${\epsilon }(\omega)={(n+ik)}^{2}$ of plant material in the range 28 ≤ ω ≤ 58 THz, and show how the environmental chemical variation is imprinted in the nanoscale variability of n and k . This nanometrology is a promise for further progress in the development of plant-based (meta-)materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Optical properties of cubic boron arsenide

The ultrahigh thermal conductivity of cubic boron arsenide (BAs) makes it a promising material for next-generation electronics and optoelectronics. Here, we report measured optical properties of BAs crystals, including the complex dielectric function, refractive index, and absorption coefficient in the ultraviolet, visible, and near-infrared wavelength range. In this work, the data were collected at room temperature using spectroscopic ellipsometry and transmission and reflection spectroscopy. We further calculated the optical response using density functional theory and many-body perturbation theory, considering quasiparticle and excitonic corrections. The computed values for the direct and indirect bandgaps (4.25 eV and 2.07 eV) agree well with the measured results (4.12 eV and 2.02 eV). Our findings pave the way for using BAs in future electronic and optoelectronic applications that take advantage of its demonstrated ultrahigh thermal conductivity and predicted high ambipolar carrier mobility.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Effect of metamaterial engineering on the superconductive properties of ultrathin layers of NbTiN

The electronic transport and optical properties of high quality multilayers of NbTiN/AlN with ultrathin NbTiN layers were characterized. The anisotropy of the dielectric function of the multilayers confirmed their hyperbolic metamaterial properties. Here, the superconductive transition temperature, T c , of these engineered superconductors was enhanced up to 32% compared to the T c of a single ultrathin NbTiN layer while the resistivity per NbTiN layer remained unchanged. We have demonstrated that this T c increase can be attributed to enhanced electron–electron interaction in superconducting hyperbolic metamaterials. The measured critical fields are high and have an anomalous temperature dependence on the direction perpendicular to the magnetic field. These results demonstrate that the metamaterial engineering approach can be used to enhance H c2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Universal signal scaling in microwave impedance microscopy

Microwave impedance microscopy (MIM) is an emerging scanning probe technique that measures the local complex dielectric function using near-field microwave. Although it has made significant impacts in diverse fields, a systematic, quantitative understanding of the signal's dependence on various important design parameters is lacking. Here, we show that for a wide range of MIM implementations, given a complex tip-sample admittance change ΔΥ, the MIM signal—the amplified change in the reflected microwave amplitude—is –G · ΔΥ/2Υ 0 · η 2 · V in , where η is the ratio of the microwave voltage at the probe to the incident microwave amplitude, Y o is the system admittance, and G is the total voltage gain. For linear circuits, η is determined by the circuit design and does not depend on V in . We show that the maximum achievable signal for different designs scales with η 2 or η when limited by input power or sample perturbation, respectively. Furthermore, this universal scaling provides guidance on diverse design goals, including maximizing narrow-band signal for imaging and balancing bandwidth and signal strength for spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Physically realistic, parametric model for excitonic critical point parabolic band oscillators

Critical point parabolic band (CPPB) oscillators are often useful to model the optical response of semiconductor materials, such as hybrid organic–inorganic lead halide-based perovskites, to incident photons in the form of the complex dielectric function (ε=ε1+iε2) spectra. Some models of ε using CPPB oscillators are not guaranteed Kramers–Kronig (KK) consistent (and therefore not physically realistic), may have excess or arbitrary parameter values, or may require prohibitively long computational time when used to fit ellipsometric spectra. For excitonic CPPBs, commonly used to describe the optical response of hybrid organic–inorganic lead halide-based perovskite materials, a physically realistic, parametric model of ε is developed from the KK relationship between ε1 and ε2 for a number of CPPB oscillators with an Urbach tail below the lowest direct transition. This parametric model is shown to produce the same line shape reported from previous works accurately and more quickly than other available KK-consistent CPPB models.

Physics↗
DOE OSTI2024

A new method for solving the linearized 1D Vlasov–Poisson system yielding a new class of solutions

We describe a new method for solving the linearized 1D Vlasov–Poisson system by using properties of Cauchy-type integrals. Our method remedies critical flaws of the two standard methods, reveals a previously unrecognized Gaussian-in-time-like decay, and can also account for an externally applied electric field. The Landau approximation involves deforming the Bromwich contour around the poles closest to the real axis due to the analytically continued dielectric function, finding the long-time behavior for a stable system: Landau damping. Jackson's generalization encircles all poles while sending the contour to infinity, assuming its contribution vanishes, which is not true in general. This gives incorrect solutions for physically reasonable configurations and can exhibit pathological behavior, of which we show examples. The van Kampen method expresses the solution for a stable equilibrium as a continuous superposition of waves, resulting in an opaque integral. Case's generalization includes unstable systems and predicts a decaying discrete mode for each growing discrete mode, an apparent contradiction to both the Jackson solution and ours. We show, without imposing additional constraints, that the decaying modes are never present in the time evolution due to an exact cancellation with part of the continuum. Our solution is free of integral expressions, is obtained using algebra and Laurent series expansions, does not rely on analytic continuations, and results in a correct asymptotically convergent form in the case of infinite sums. The analysis used can be readily applied in higher-dimensional, electromagnetic systems and also provides a new technique for evaluating certain inverse Laplace transforms.

Physics↗
DOE OSTI2025

Model of photoemission and framework for relating quantum efficiency to stoichiometry

Simulating the quantum efficiency (QE) from photocathodes used in accelerators and photoinjectors requires accounting for the properties of the photoemissive material, the optical properties, scattering coefficients, and doping concentrations of which are dependent upon the stoichiometry. We present a rapid and flexible optical model that can be used to investigate the consequences of changes in the dielectric properties and their impact on the QE through such factors as reflectivity and laser penetration depth. Differences in materials can then be characterized by changes to parameters used to evaluate the dielectric function in a Lorentz–Drude–Resonant model. A method to characterize data is motivated by the example of copper and vetted by application to an exact analytical model. The effects of changes in parameters describing the resonant terms, which aggregate in the visible and UV regions of the spectrum, are shown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Validity of Machine Learning in the Quantitative Analysis of Complex Scanning Near-Field Optical Microscopy Signals Using Simulated Data

Scattering-type scanning near-field optical microscope (s-SNOM) is a modern technique for subdiffractional optical imaging and spectroscopy. Over the past two decades, tremendous efforts have been devoted to modeling complex tip-sample interactions in s-SNOM, aimed at understanding the electrodynamics of materials at the nanoscale. However, due to complexities in analytical methods and the limited computation power for fully numerical simulations, compromises must be made to facilitate the modeling of tip-sample interaction, such as using quasistatic approximation or unrealistic tip geometries. Here, we apply a variety of widely utilized machine-learning methods, including k nearest neighbor and feedforward neural network etc. to study the phase-resolved spectroscopic near-field response. With only a small set of training data, which is simulated using the finite-dipole model, we demonstrate that the relation between the experimental near-field signal and sample optical constant can be one to one mapped without the need for tip modeling: for a given material with a moderate dielectric function, its complex near-field spectrum can be accurately determined within the mid-IR spectral range, and vice versa. Our preliminary study sets the stage for future exploration using real experimental data. Our method is beneficial for processing the increasing amount of data accumulated across many research groups and especially useful for user facilities such as synchrotron-based national laboratories where a large amount of data is generated on a daily basis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quasiparticle self-consistent G W band structure of CrN

The band structures of CrN are calculated using the quasiparticle self-consistent GW approach in both the low-temperature antiferromagnetic (AFM) [110] 2 Pmna orthorhombic phase and in a hypothetical ferromagnetic phase representing the paramagnetic cubic state in a saturating magnetic field. A gap of about 1 eV is found in the AFM state, while the ferromagnetic band structure is found to be half metallic. Another hypothetical AFM-1 structure [001] 1 is further considered and gives a smaller band gap. The orbital nature of the bands is studied and reveals a gap between Cr-d states, indicating a strongly correlated behavior. Here, optical dielectric functions are calculated from the interband transitions and compared to experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Calculations of electronic excitation by protons and alpha particles in silicon

This paper presents an ab initio method of calculating the valence electron contribution to the stopping and interaction cross sections of swift ions in matter using linear response calculations of the dielectric function in crystals. We estimate the contribution to the stopping and cross sections by repeated electron capture and stripping of the projectile ion by the medium. We also predict the electronic stopping of protons and alpha particles in silicon and compare to measured values. The predictions generally agree with the data at ion speeds greater than 1 atomic unit. We find that electron capture and stripping is at most a small contribution to the stopping for both ions studied.

electron excitation, silicon, nuclear interactions↗
DOE OSTI2024

Absorption of Axion Dark Matter in a Magnetized Medium

Detection of axion dark matter heavier than an meV is hindered by its small wavelength, which limits the useful volume of traditional experiments. This problem can be avoided by directly detecting in-medium excitations, whose ∼ meV – eV energies are decoupled from the detector size. We show that for any target inside a magnetic field, the absorption rate of electromagnetically coupled axions into in-medium excitations is determined by the dielectric function. As a result, the plethora of candidate targets previously identified for sub-GeV dark matter searches can be repurposed as broadband axion detectors. We find that a kg yr exposure with noise levels comparable to recent measurements is sufficient to probe parameter space currently unexplored by laboratory tests. Noise reduction by only a few orders of magnitude can enable sensitivity to the QCD axion in the ∼ 10 meV – 10 eV mass range. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Second-harmonic and linear spectroscopy of $\textit{α}$-In 2 Se 3

We report spectroscopic measurements of optical transmission, ellipsometry, and second-harmonic generation (SHG) from as-grown vapor-deposited $\textit{α}$-In 2 Se 3 nanoflakes ranging in thickness from a single quintuple layer (QL) to bulk material. In this work, we compare these measurements with ab initio calculations of structural and optical properties. Linear optical measurements yield thickness-dependent band gaps and dielectric functions, while SHG diagnoses microscopic film structure and ferroelectric polarization. The rotational anisotropy of SHG for s-polarized incident photons of energy 1.4 eV reveals crystalline symmetry and orientation of individual QLs. Peak SHG intensity increases from one to three QLs, then decreases for larger numbers, tracking thickness-dependent trends in the second-order susceptibility components $χ^{xxx}$ and $χ^{zxx}$. Comparison of measured and calculated SHG spectra for s-polarized photons of energies between 1.2 and 1.7 eV incident upon two QL samples discriminates among candidate stacking arrangements, and favors an arrangement with electric polarization vectors of the two QLs pointing outward in opposite directions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quasiparticle self-consistent GW band structures and phase transitions of LiAlO 2 in tetrahedrally and octahedrally coordinated structures

In this work, a first-principles computational study is presented of various phases of LiAlO 2 . The relative total energies and equations of state of the α, β, and γ phases are determined after structural relaxation of each phase. The β and γ tetrahedral phases are found to be very close in energy and lattice volume with the γ phase having the lowest energy. The octahedral α phase is a high-pressure phase and the transition pressure from the γ and β phases to α is determined to be about 1 GPa. The electronic band structures of each phase at their own equilibrium volume are determined using the quasiparticle self-consistent (QS) GW method as well as using the 0.8 Σ approach in which the QS GW self-energy is reduced by a factor of 0.8 to correct for the underscreening of W in QS GW. The effective masses of the band edges and the nature of the band gaps are presented. The lowest energy γ phase is found to have a pseudodirect gap of 7.69 eV. The gap is direct at Γ but corresponds to a dipole forbidden transition. The imaginary part of the dielectric function and the absorption coefficient are calculated in the long-wavelength limit and the random phase approximation, without local field or electron-hole interaction effects for each phase, and their anisotropies are discussed. Si doping on the Al site is investigated as a possible n-type dopant in γ-LiAlO 2 using a 128-atom supercell corresponding to 3.125% Si on the Al sublattice in the generalized gradient approximation and a smaller 16-atom cell with 25% Si in the QS GW approximation. The Si is found to significantly perturb the conduction band and lower the gap but a clearly separated deep donor defect level is not found. However, the donor binding energy is still expected to be relatively deep, on the order of a few tenths eV in the hydrogenic effective mass approximation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Excitation protocols for nonlinear phononics in bismuth and antimony

Here, we study the optical generation and control of coherent phonons in elemental bismuth (Bi) and antimony (Sb) using a classical equation of motion informed by first-principles calculations of the potential energy surface and the frequency-dependent macroscopic dielectric function along the zone-centered optical phonon coordinates. Using this approach, we demonstrate that phonons with the largest optomechanical couplings also have the strongest degree of anharmonicity among the zone-centered modes, a result of the broken-symmetry structural ground state of Bi and Sb. We show how this anharmonicity, explaining the light-induced phonon softening observed in experiments, prevents the application of standard phonon-amplification and annihilation protocols. We introduce a simple linearization protocol that extends the use of such protocols to the case of anharmonic phonons in broken-symmetry materials, and demonstrate its efficiency at high displacement amplitudes. Our formalism and results provide a path for improving optical control in nonlinear phononics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of an Optical Library for Coevaporated CdSe x Te 1– x

The conversion efficiency of CdTe solar cells may be improved by bandgap engineering, i.e., changing the bandgap value through the addition of Se in the absorber. The Se alloying enables a short-circuit current density improvement, as it leads to a bandgap energy value decrease. Furthermore, it has been associated with increased minority carrier lifetimes, assuring high open-circuit voltage values. An Se gradient profile control can further optimize the solar cell performance. Thus, an optical model baseline of the CdSe x Te 1–x (CST) compound was developed. Spectroscopic ellipsometry measurements were conducted to accurately extract the optical constants of ten CST layers deposited through coevaporation with x varying from 0 to 1. Using the measured dielectric function spectra from the discrete CST layers with varying x, and considering the composition-induced shift in the critical point energies, an energy-shift model was employed to develop the accurate optical library for the CST compound for any x value to provide data for future modeling and optimization. Furthermore, the library accuracy was validated through optical simulations of the quantum efficiency of a graded CST solar cell using the finite-difference time-domain method by replicating the Se profile in the absorber layer measured through secondary ion mass spectrometry.

14 SOLAR ENERGY↗
DOE OSTI2022

Infrared plasmons propagate through a hyperbolic nodal metal

Metals are canonical plasmonic media at infrared and optical wavelengths, allowing one to guide and manipulate light at the nanoscale. A special form of optical waveguiding is afforded by highly anisotropic crystals revealing the opposite signs of the dielectric functions along orthogonal directions. These media are classified as hyperbolic and include crystalline insulators, semiconductors, and artificial metamaterials. Layered anisotropic metals are also anticipated to support hyperbolic waveguiding. However, this behavior remains elusive, primarily because interband losses arrest the propagation of infrared modes. Here, we report on the observation of propagating hyperbolic waves in a prototypical layered nodal-line semimetal ZrSiSe. The observed waveguiding originates from polaritonic hybridization between near-infrared light and nodal-line plasmons. Unique nodal electronic structures simultaneously suppress interband loss and boost the plasmonic response, ultimately enabling the propagation of infrared modes through the bulk of the crystal.

77 NANOSCIENCE AND NANOTECHNOLOGY↗