Spectra Of Bulk Research Articles

A Cylindrical Lens Spectrometer with Parallel Detection for Reflection Electron Energy Loss Spectroscopy.

Reflection electron energy loss spectroscopy (REELS) has played a pivotal role in allowing researchers to explore the characteristics of various bulk materials. This study presents results for the low-loss region of REELS with a new cylindrical lens spectrometer integrated into a low-voltage scanning electron microscope. The operational principles and implementation of the spectrometer are explained through comparisons between electron optical simulations and experimental results. Notably, the analysis shows the ability to distinguish samples in film and bulk forms. Graphene and graphite, despite their identical elemental composition and crystalline structure, are found to have distinct energy spectra as indicated by plasmon peaks. Furthermore, the study explores the bandgap measurement of SiO2 at low-energy conditions of 2.5 keV, highlighting the proposed instrument's advantages in the measurement without the harmful effect of Cherenkov loss. Additionally, this method reaffirms the capability to measure multiple plasmon peaks from the energy spectra of bulk gold samples, thus introducing a pioneering avenue in energy spectrum measurement. Leveraging the compact size and simple experimental setup of the spectrometer for REELS, the method enables the measurement of energy spectra of both bulk- and film-formed samples under low electron energy conditions, marking a significant advancement in the field.

HAXPES reference spectra of bulk W and WSe2 with Cr Kα excitation

Monochromatic Cr Kα radiation (5414.8 eV) was used to acquire high-energy photoelectron spectroscopy data on pure W and bulk WSe2 compound. The reported spectra include a survey scan and high-resolution W 3p1/2, W 3p3/2, W 3d3/2, W 3d5/2, W 4s, W 4p1/2, W 4p3/2, W 4d, W 4f, Se 2s, Se 2p1/2, Se 2p3/2, Se 3s, and Se 3p core-levels. The data will be useful as reference core-level spectra for HAXPES studies on tungsten and its compounds.

Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies.

While the bulk strontium titanate (STO) crystal characteristics are relatively well known, ultrathin perovskites' nanostructure, chemical composition, and crystallinity are quite complex and challenging to understand in detail. In our study, the DFT methods were used for modelling the Raman spectra of the STO bulk (space group I4/mcm) and 5-21-layer thin films (layer group p4/mbm) in tetragonal phase with different thicknesses ranging from ~0.8 to 3.9 nm. Our calculations revealed features in the Raman spectra of the films that were absent in the bulk spectra. Out of the seven Raman-active modes associated with bulk STO, the frequencies of five modes (2Eg, A1g, B2g, and B1g) decreased as the film thickness increased, while the low-frequency B2g and higher-frequency Eg modes frequencies increased. The modes in the films exhibited vibrations with different amplitudes in the central or surface parts of the films compared to the bulk, resulting in frequency shifts. Some peaks related to bulk vibrations were too weak (compared to the new modes related to films) to distinguish in the Raman spectra. However, as the film thickness increased, the Raman modes approached the frequencies of the bulk, and their intensities became higher, making them more noticeable in the Raman spectrum. Our results could help to explain inconsistencies in the experimental data for thin STO films, providing insights into the behavior of Raman modes and their relationship with film thickness.

Time-Variable Chiroptical Vibrational Sum-Frequency Generation Spectroscopy of Chiral Chemical Solution.

Vibrational sum-frequency generation (VSFG) spectroscopy, a surface-specific technique, was shown to be useful even for characterizing the vibrational optical activity of chiral molecules in isotropic bulk liquids. However, accurately determining the spectroscopic parameters is still challenging because of the spectral congestion of chiroptical VSFG peaks with different amplitudes and phases. Here, we show that a time-variable infrared-visible chiroptical three-wave-mixing technique can be used to determine the spectroscopic parameters of second-order vibrational response signals from chiral chemical liquids. For varying the delay time between infrared and temporally asymmetric visible laser pulses, we measure the chiral VSFG, achiral VSFG, and their interference spectra of bulk R-(+)-limonene liquid and perform a global fitting analysis for those time-variable spectra to determine their spectroscopic parameters accurately. We anticipate that this time-variable VSFG approach will be useful for developing nearly background-free chiroptical characterization techniques with enhanced spectral resolution.

Analyzing random lasing spectra of the zinc oxide bulk and the multiple quantum wells by empirical mode decomposition and fast Fourier transform

Empirical mode decomposition (EMD) was used to efficiently distinguish weak random-cavity emission from large broad spontaneous emission of the ZnO bulk and the multiple quantum wells (MQWs) structures. By fast Fourier transforming (FFT) the EMD results, we obtained the optical cavity lengths of random lasing and their corresponding emission intensity. With increasing pumping power, the EMD-FFT method confirms that the nonlinear trend of the random lasing emission in ZnO bulk and the change in optical cavity length is a result of change in refractive index dispersion due to the bandgap renormalization with high excited carrier density in nonpolar a-plane ZnO MQWs.

Band Structure and Optical Spectra of Bulk, Tri-Layer, Bi-Layer and Monolayer CdS System: A Comparative Study

Band Structure and Optical Spectra of Bulk, Tri-Layer, Bi-Layer and Monolayer CdS System: A Comparative Study

Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe.

We present a generalization of a self-consistent electrostatic embedding approach (SC-Ewald) devised to investigate the photophysical properties of 3D periodic materials, to systems in one- or two-dimensional (2D) reduced periodicity. In this approach, calculations are carried out on a small finite molecular cluster extracted from a periodic model, while the crystalline environment is accounted for by an array of point charges which are fitted to reproduce the exact electrostatic potential (at ground or the excited state) of the infinite periodic system. Periodic density functional theory (DFT) calculations are combined with time dependent DFT calculations to simulate absorption and emission properties of the extended system under investigation. We apply this method to compute the UV-Vis. spectra of bulk and quantum-confined 0D quantum dots and 2D extended nanoplatelets of CdSe, due to their relevance as sensitizers in solar cells technologies. The influence of the size and shape of the finite cluster model chosen in the excited state calculations was also investigated and revealed that, although the long-range electrostatics of the environment are important for the calculation of the UV-Vis, a subtle balance between short- and long-range effects exists. These encouraging results demonstrate that this self-consistent electrostatic embedding approach, when applied in different dimensions, can successfully model the photophysical properties of diverse material classes, making it an attractive low-cost alternative to far more computationally demanding electronic structure methods for excited state calculations.

Edge States of Schrödinger Equations on Graphene with Zigzag Boundaries

In this paper, we compare the spectra of bulk and edge Hamiltonians on graphene from the point of view of the theory of quantum graphs. Since the bulk Hamiltonians with even potentials on the graphene has been studied by Kuchment and Post, our main targets here are the edge Hamiltonians on the graphene with boundaries. In this paper, we obtain their spectral properties under the Dirichlet boundary condition on the zigzag edges and draw pictures of the dispersion relation. Then, we obtain the existence of embedded eigenvalues for edge states in spectral bands.

Stimulated Brillouin Gain Spectroscopy of Superfluid Helium-4

We report stimulated Brillouin gain spectra of bulk superfluid helium-4. Stimulated Brillouin gain spectroscopy is a powerful optical method to probe the acoustic properties of liquid helium in a narrow spatio-temporal domain with moderate optical power and fast acquisition rates. We determine the velocity of first sound of superfluid helium-4 from the stimulated Brillouin gain spectra between 0.90 and 2.17 K and compare it to well-known available data, which validate our experimental method.

Probing combinations of acoustic phonons in MoS2 by intervalley double-resonance Raman scattering

In this work, we present measurements of the temperature dependence of the resonance Raman spectra of $\mathrm{Mo}{\mathrm{S}}_{2}$ in two-dimensional and bulk forms, performed to identify the processes related to different combinations of two acoustic phonons involved in the intervalley scattering. The resonance Raman spectra of samples of different thicknesses (single layer, bilayer, trilayer, and bulk) were measured near the resonance with the $A$ excitonic transition and at different temperatures. Measurements of the Raman spectra of bulk $\mathrm{Mo}{\mathrm{S}}_{2}$ were performed using several laser energies across the resonances with the $A$ and $B$ excitonic transitions. Based on the electronic and vibrational structures of the samples with different thicknesses and the evolution of the bands as a function of the laser excitation energy and temperature, we propose correct assignments to the Raman bands appearing at approximately 380, 395, and $405\phantom{\rule{0.16em}{0ex}}\mathrm{c}{\mathrm{m}}^{\ensuremath{-}1}$. According to our measurements and data analysis, the peaks at 380, 395, and $405\phantom{\rule{0.16em}{0ex}}\mathrm{c}{\mathrm{m}}^{\ensuremath{-}1}$ correspond to the combinations of 2TA around the K point, LA and TA phonons around the M point, and LA and out-of-plane acoustic (ZA) phonons around the M point, respectively. This work sheds light on the double-resonance processes of $\mathrm{Mo}{\mathrm{S}}_{2}$ and how it is related to the electronic structure of this material. The results presented here establish the assignment and the scattering mechanism for some two-phonon and double-resonance Raman bands whose origins were still a matter of debate in the literature. It can also be an important basis to explain the double-resonance processes in other transition-metal dichalcogenides since we present the fundamental electron scattering mechanism near the resonance with the $A$ and $B$ excitonic transitions, and how it is affected by thermal effects.

Simulated Raman spectra of bulk and low-dimensional phosphorus allotropes.

We present a comprehensive theoretical and experimental Raman spectroscopic comparative study of bulk Phosphorus allotropes (white, black, Hittorf's, fibrous) and their monolayer equivalents, demonstrating that the application of the Placzek approximation to density functional theory calculated frequencies allows reliable and accurate reproduction of the bulk spectra at a relatively low computational cost. As well as accurate frequencies, peak intensities are also reproduced with reasonable accuracy. Having established the viability of the method we apply it to other less well characterised phosphorus forms such as isolated P4 cages and the planar blue-phosphorus phase. There are several speculative structural models in the literature for amorphous red phosphorus, and we predict Raman spectra for several of these. Via comparison with experiment this allows us to eliminate many of them such as the P2P2-zigzag chain and connected P4 models. The combination of Density functional theory (DFT) modelling, Placzek approximation for intensities with experimental Raman spectroscopy is demonstrated as a powerful combination for accurate characterisation of phosphorus species.

Enhanced Emission Properties of Anodized Polar ZnO Crystals

Polar ZnO single crystals were microstructured in a controlled fashion by electrochemical etching. Surfaces with pyramids and inversed pyramids on oxygen and zinc faces, respectively, were received. Photoluminescence spectra of bulk and anodized ZnO samples were investigated at room and low temperatures. Cathodoluminescence images were also recorded from areas with different structures. A significant enhancement of light emission of the prepared microstructures was achieved after anodization. This allows to use such microstructures in light emitting devices and solar cells.

Real spectra in non-Hermitian topological insulators

Spectra of bulk or edges in topological insulators are often made complex by non-Hermiticity. Here, we show that symmetry protection enables entirely real spectra for both bulk and edges even in non-Hermitian topological insulators. In particular, we demonstrate entirely real spectra without non-Hermitian skin effects due to a combination of pseudo-Hermiticity and Kramers degeneracy. This protection relies on nonspatial fundamental symmetry and has stability against disorder. As an illustrative example, we investigate a non-Hermitian extension of the Bernevig-Hughes-Zhang model. The helical edge states exhibit oscillatory dynamics due to their nonorthogonality as a unique non-Hermitian feature.

Raman spectra and dimensional effect on the charge density wave transition in GdTe3

The studies of the dimensional effect on the charge density wave (CDW) transition have attracted a lot of attention since the rise of 2D materials. In this paper, we synthesize high-quality single-crystal GdTe3, a member of the layered rare-earth metal tritelluride family with CDW transitions, and systematically study the temperature-dependent Raman spectra of bulk and few-layer GdTe3. Combining with first-principle calculations, the CDW and phonon Raman peaks are distinguished and characterized. We demonstrate that the CDW order can be enhanced in few-layer GdTe3, and the CDW transition temperature increases from 377 K to 431 K as the thickness reduces from the bulk to 10 nm. We speculate that this enhancement of the CDW order in the GdTe3 thin layer is likely due to the chemical pressure release. Our studies demonstrate that the dimensionality provides a valuable tuning parameter for manipulating the CDW properties of GdTe3.

Comparison of FT‐IR spectra of bulk and acid insoluble organic matter in chondritic meteorites: An implication for missing carbon during demineralization

AbstractPast studies of the various separable carbonaceous fractions have been unable to account for all of C in primitive chondrites. In particular, up to 20–50% of the C is lost during acid leaching of bulk samples even after the C in carbonates and soluble organic matter is accounted for. To try to better characterize the nature of this “missing C,” we have compared the bulk infrared (IR) absorption spectra of a number of primitive chondrites with those of their previously reported insoluble organic matter (IOM). The aliphatic C–H stretching bands, in particular, allow us to compare the molecular structures of bulk C with that of IOM. The spectral differences between bulk C and IOM reflect “missing C” phases that were lost during acid leaching, although we cannot completely exclude the possibility that the OM was modified after demineralization. Comparing IR spectra of bulk meteorite powder and IOM suggests that the missing C varies in its molecular structure, and that mildly thermally metamorphosed type 3 chondrites tend to be richer in an aliphatic fraction with lower CH2/CH3 ratios, relative to IOM, compared to aqueously altered carbonaceous chondrites (CI/CM/CR). The missing C is most likely released from acid‐labile functional groups, such as esters, acetals, and amides, during demineralization, although it cannot be ruled out that some fraction of the missing C is in small grains that are difficult to recover from suspension, or in water‐soluble compounds trapped in phyllosilicates.

Raman spectrum of CrI3 : An abinitio study

We study the Raman spectrum of CrI$_3$, a material that exhibits magnetism in a single-layer. We employ first-principles calculations within density functional theory to determine the effects of polarization, strain, and incident angle on the phonon spectra of the 3D bulk and the single-layer 2D structure, for both the high- and low-temperature crystal structures. Our results are in good agreement with existing experimental measurements and serve as a guide for additional investigations to elucidate the physics of this interesting material.

Structure of Se–Te glasses by Raman spectroscopy and DFT modeling

AbstractFor the first time, the Raman spectra of bulk SexTe1‐x glasses, 0.5 ≤ x ≤ 1.0, have been measured over the entire glass‐forming range. The spectra exhibit three broad spectral features between 150 and 300 cm−1, attributed to Te–Te, Se–Te, and Se–Se stretching modes according to DFT simulations. The observed weak chemical ordering in the glasses is discussed on the basis of heteropolar and homopolar bond fractions derived from integrated intensity of the Raman modes and DFT cross‐sections. The underlying structural model of the glasses suggests a random distribution of the Se–Se, Se–Te, and Te–Te chemical bonds with some preference for heteropolar bonding within Se–Te–Se structural units.

Raman studies of MoS2 under strain at different uniaxial directions

Raman spectra of bulk and few layers MoS2 under strain at different uniaxial directions have been measured. MoS2 samples, encapsulated in between polyethylene terephthalate (PET) of octadecagonal shape and a layer of polymethlmethacrylate (PMMA), were bended in order to apply uniaxial tensile strain along different directions of MoS2. For bulk MoS2, the Raman shift rates of the E12g and A1g modes (the change of the Raman peak position versus strain level) were very small and almost the same for strains applied along different directions. On the other hand, the Raman shift rates of few layers MoS2 were larger than those in bulk MoS2. In addition, they also exhibited distinctive anisotropic strain responses. On the basis of our results, we believe that the armchair and zigzag directions of the exfoliated MoS2 might be determined by monitoring the variation of Raman shifts of the E12g and A1g modes in different strained directions of MoS2.

Dynamical correlation effects in a weakly correlated material: Inelastic x-ray scattering and photoemission spectra of beryllium

Beryllium is a weakly correlated simple metal. Still we find that dynamical correlation effects, beyond the independent-particle picture, are necessary to successfully interpret the electronic spectra measured by inelastic x-ray scattering (IXS) and photoemission spectroscopies (PES). By combining ab initio time-dependent density-functional theory (TDDFT) and many-body Green's function theory in the $GW$ approximation ($GW\mathrm{A}$), we calculate the dynamic structure factor, the quasiparticle (QP) properties and PES spectra of bulk Be. We show that band-structure effects (i.e., due to interaction with the crystal potential) and QP lifetimes (LT) are both needed in order to explain the origin of the measured double-peak features in the IXS spectra. A quantitative agreement with experiment is obtained only when LT are supplemented to the adiabatic local-density approximation (ALDA) of TDDFT. Besides the valence band, PES spectra display a satellite, a signature of dynamical correlation due to the coupling of QPs and plasmons, which we are able to reproduce thanks to the combination of the $GW\mathrm{A}$ for the self-energy with the cumulant expansion of the Green's function.

Spectroscopy of bulk and few-layer superconducting NbSe2 with van der Waals tunnel junctions

Tunnel junctions, an established platform for high resolution spectroscopy of superconductors, require defect-free insulating barriers; however, oxides, the most common barrier, can only grow on a limited selection of materials. We show that van der Waals tunnel barriers, fabricated by exfoliation and transfer of layered semiconductors, sustain stable currents with strong suppression of sub-gap tunneling. This allows us to measure the spectra of bulk (20 nm) and ultrathin (3- and 4-layer) NbSe2 devices at 70 mK. These exhibit two distinct superconducting gaps, the larger of which decreases monotonically with thickness and critical temperature. The spectra are analyzed using a two-band model incorporating depairing. In the bulk, the smaller gap exhibits strong depairing in in-plane magnetic fields, consistent with high out-of-plane Fermi velocity. In the few-layer devices, the large gap exhibits negligible depairing, consistent with out-of-plane spin locking due to Ising spin–orbit coupling. In the 3-layer device, the large gap persists beyond the Pauli limit.