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At least 595 records · Page 33

First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl 3

Density functional perturbation theory is used here to calculate the phonons at the zone center for monoclinic CsSnCl 3 . Furthermore, we report the calculated normal mode frequencies classified according to irreducible representations for both infrared-active and Raman-active modes. We also report the dielectric constants and Born-effective charges and investigate the anisotropy of the nonanalyticities near the zone center. The first-principles calculated Raman-active phonon frequencies and simulated Raman spectra are compared with experimental results from literature. We find that aside from the first-order allowed Raman modes of A g and B g symmetries, forbidden LO Raman modes appear prominently in the measured spectra. Several of these modes are close to or coincide with allowed modes and alter their intensity, while others appear as separate otherwise unexplained peaks. With this interpretation, good agreement is obtained with experimental mode frequencies to within a few cm -1 .

36 MATERIALS SCIENCE↗

Trace Chemical Detection Using Intercalated MXenes as a Signal Enhancing Substrate in Optical Probes

MXenes are 2D materials composed of layered transition metal nitrides or carbides. These materials are synthesized by HF exfoliation from MAX phases (Ti{sub 3}AlC{sub 2}). The 2D nanomaterial was synthesized by the removal of the 'A' element, resulting in a Mxene product (Ti{sub 3}C{sub 2}). MXenes have the general formula M{sub n+1}X{sub n}T{sub x}, where M is an early transition metal, X is Carbon and/or Nitrogen, and T accounts for surface terminated functional groups such as Fluoride, hydroxyl, and oxygen. These materials have very unique properties, similar to graphene, that allows them to be applied in a variety of trace detection techniques including surface-enhanced Raman spectroscopy (SERS). MXenes have also been demonstrated to selectively uptake uranyl ion, UO{sub 2}{sup 2+}. If this property can be combined with SERS or fluorescence detection, it may be possible to use MXenes as the basis for an alternative method to kinetic phosphorescence analysis (KPA) for trace uranyl measurements. Objectives: To confirm that MXene Nano materials are suitable substrates for SERS and sensor development by enhancing Raman signaling. To determine if certain MXene preparation methods yield materials that are more suitable for trace sensing methods. To determine uranyl uptake properties of these MXene materials and test them for analytical signals. Sample Preparation: Preparation of Ti{sub 3}C{sub 2}MXene (at FSU). MXenes were prepared by etching Al from Ti{sub 3}AlC{sub 2} (MAX phase)material. Two etching techniques yield different MXene products: LiF/HCl: Milder reaction, larger MXene flakes. HF: Harsher reaction, smaller flakes, larger layer separation. Products washed to remove etchant, vacuum filtered, and dried. Dried MXene flakes are air-stable. Film preparation for sensor testing (at SRNL): Suspend powder in diH{sub 2}O, purge with Ar, sonicate for 30 min. Centrifuge and collect supernate with suspended particles. Observed LiF-etched Mxene yielded a higher density of particles and darker collected solution. Drop-cast (4 ml) supernate onto slides and dried with Ar. For Rhodamine B (RhB) testing, drop-cast 4 ml drops onto Mxene spots and dried with Ar. Scanning Electron Microscopy conditions: 10 kV Beam energy, high vacuum; Working distance of 8 mm; beam penetration depth appx. 4 microns, beam spot size appx. 2 nanometers. Results: Detection of aluminum correlates with bright spots on image. Presence of aluminum shows that LiF/HCl etching was less thorough than HF etching. Trace Cl detection in LiF images suggests incomplete rinsing. HF has smaller feature size, more layer structure, and increased homogeneity, consistent with expectations. Macroscopic Raman spectroscopy measurements: 532 nm excitation, ∼50 mW with a ∼100 micron spot size (InPhotonics RPB probe). Kaiser Optical Holospec f/1.8 spectrometer with cooled (-60 deg.C) Andor iDus OE420 CCD. LiF 1x supernate showed good signal for trace measurements of Rhodamine B. HF and 1/4x LiF supernates showed little Mxene or Rhodamine B signal. Low deposition densities led to excess background signal from glass slides. For LiF film, response is linear with Rhodamine B concentration over range tested. Will retest with Raman microscope (∼1 micron spot size) to characterize SERS of more dilute LiF and HF etched Mxenes. Conclusions: The LiF etched material was more suitable for macroscopic SERS measurements because it was more concentrated, resulting in a thicker film than the HF etched Mxene and diluted LiF sample. However, the other materials may give greater SERS enhancements, which we hope to determine from measurements with the Raman microscope. From characterization with SEM we concluded that the HF etched Mxene is more uniform/homogenous and has smaller particle size than the LiF etched Mxene. There is still aluminum present in both samples indicating that etching wasn't complete, but the removal of the aluminum was more efficient in the HF method. Path Forward: Observe SERS with Raman microscopy, to obtain better signals for the more diluted samples and be able to compare enhancement effects for the different MXenes. Characterize uranyl sorption into MXene films and test Raman and fluorescence signals. Revisit the etching conditions to improve removal of aluminum. FSU and SRNL will continue to collaborate to create and characterize different Mxene materials and test their usefulness for sensor applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Study of structural and ferromagnetic resonance properties of spinel lithium ferrite (LiFe{sub 5}O{sub 8}) single crystals

The effect of B-site cation ordering on the room temperature structural and ferromagnetic resonance (FMR) properties of single crystal spinel lithium ferrite (LiFe{sub 5}O{sub 8}, LFO) have been investigated. A detailed microstructural analysis is done through X-ray diffraction, polarized Raman spectroscopy, and transmission electron microscopy (TEM) to examine the effect of post-annealing on the B-site cation ordering. The X-ray diffraction pattern of the as-grown crystal indicates a disordered state of the crystal. However, the annealed sample shows additional superlattice reflections corresponding to the ordered phase. This ordering is further confirmed by Raman spectra and TEM images, which reveal ordering of Li and Fe ions at the octahedral sites contrasting with the relatively high degree of octahedral site disorder in the as-grown crystal. To study the effect of B-site ordering on the magnetic properties and FMR linewidth, vibrating sample magnetometry and broadband FMR measurements have been performed for both the ordered and disordered phases of lithium ferrite. The value of saturation magnetization for both phases is ∼290 emu/cm{sup 3}. A single mode FMR profile is observed for both phases with little distortion. The linewidth characteristics of the ordered and disordered phases of lithium ferrite phases are compared, and it is observed that the linewidth is independent of the cation ordering. Both the phases exhibit a low linewidth (∼26 Oe at 30 GHz) and the effective damping parameter for the as-grown and annealed samples is determined to be 0.0021 ± 0.0001.

36 MATERIALS SCIENCE↗

The Effect of Heavy Ion Irradiation on the Forward Dissolution Rate of Borosilicate Glasses Studied In Situ and Real Time by Fluid-Cell Raman Spectroscopy

Borosilicate glasses are the favored material for immobilization of high-level nuclear waste (HLW) from the reprocessing of spent fuel used in nuclear power plants. To assess the long-term stability of nuclear waste glasses, it is crucial to understand how self-irradiation affects the structural state of the glass and influences its dissolution behavior. In this study, we focus on the effect of heavy ion irradiation on the forward dissolution rate of a non-radioactive ternary borosilicate glass. To create extended radiation defects, the glass was subjected to heavy ion irradiation using 197 Au ions that penetrated ~50 µm deep into the glass. The structural damage was characterized by Raman spectroscopy, revealing a significant depolymerization of the silicate and borate network in the irradiated glass and a reduction of the average boron coordination number. Real time, in situ fluid-cell Raman spectroscopic corrosion experiments were performed with the irradiated glass in a silica-undersaturated, 0.5 M NaHCO 3 solution at temperatures between 80 and 85 °C (initial pH = 7.1). The time- and space-resolved in situ Raman data revealed a 3.7 ± 0.5 times increased forward dissolution rate for the irradiated glass compared to the non-irradiated glass, demonstrating a significant impact of irradiation-induced structural damage on the dissolution kinetics.

36 MATERIALS SCIENCE↗

Tuning of the electronic and vibrational properties of epitaxial MoS 2 through He-ion beam modification

Abstract Atomically thin transition metal dichalcogenides (TMDs), like MoS 2 with high carrier mobilities and tunable electron dispersions, are unique active material candidates for next generation opto-electronic devices. Previous studies on ion irradiation show great potential applications when applied to two-dimensional (2D) materials, yet have been limited to micron size exfoliated flakes or smaller. To demonstrate the scalability of this method for industrial applications, we report the application of relatively low power (50 keV) 4 He + ion irradiation towards tuning the optoelectronic properties of an epitaxially grown continuous film of MoS 2 at the wafer scale, and demonstrate that precise manipulation of atomistic defects can be achieved in TMD films using ion implanters. The effect of 4 He + ion fluence on the PL and Raman signatures of the irradiated film provides new insights into the type and concentration of defects formed in the MoS 2 lattice, which are quantified through ion beam analysis. PL and Raman spectroscopy indicate that point defects are generated without causing disruption to the underlying lattice structure of the 2D films and hence, this technique can prove to be an effective way to achieve defect-mediated control over the opto-electronic properties of MoS 2 and other 2D materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

The Use of Graphene and Its Derivatives for Liquid-Phase Transmission Electron Microscopy of Radiation-Sensitive Specimens

We present that one of the key challenges facing liquid-phase transmission electron microscopy (TEM) of biological specimens has been the damaging effects of electron beam irradiation. The strongly ionizing electron beam is known to induce radiolysis of surrounding water molecules, leading to the formation of reactive radical species. In this study, we employ DNA-assembled Au nanoparticle superlattices (DNA-AuNP superlattices) as a model system to demonstrate that graphene and its derivatives can be used to mitigate electron beam-induced damage. We can image DNA-AuNP superlattices in their native saline environment when the liquid cell window material is graphene, but not when it is silicon nitride. In the latter case, initial dissociation of assembled AuNPs was followed by their random aggregation and etching. Using graphene-coated silicon nitride windows, we were able to replicate the observation of stable DNA-AuNP superlattices achieved with graphene liquid cells. We then carried out a correlative Raman spectroscopy and TEM study to compare the effect of electron beam irradiation on graphene with and without the presence of water and found that graphene reacts with the products of water radiolysis. We attribute the protective effect of graphene to its ability to efficiently scavenge reactive radical species, especially the hydroxyl radicals which are known to cause DNA strand breaks. We confirmed this by showing that stable DNA-AuNP assemblies can be imaged in silicon nitride liquid cells when graphene oxide and graphene quantum dots, which have also recently been reported as efficient radical scavengers, are added directly to the solution. Lastly, we anticipate that our study will open up more opportunities for studying biological specimens using liquid-phase TEM with the use of graphene and its derivatives as biocompatible radical scavengers to alleviate the effects of radiation damage.

36 MATERIALS SCIENCE↗

High Yield Exfoliation of a Sub-Micron Hexagonal Boron Nitride Using a Solvent Free Method

Sodium fluoride (NaF) has been found to be an activation agent in exfoliating a hexagonal boron nitride (hBN) platelet, using solvent free method. The procedure was carried out by enhancing the intercalation of ferric chloride (FeCl3) in an intermediate step, up to 330 °C, followed by removal of the by-product at room temperature. In this research, five additional common salts including lithium fluoride, potassium fluoride, lithium chloride, sodium chloride, and potassium chloride, were examined and compared to NaF for their effectiveness in producing the most exfoliation of a commercially available sub-micron-size hBN. It was found that, all fluoride and chloride salts significantly activated the intercalation of FeCl3 into this hBN. Analyses and characterization from X-ray diffraction, scanning electron microscopy, Fourier transform infrared spectroscopy and Raman spectroscoy revealed NaCl to be one of most effective agents without further heat treatment and the least expensive salt in the intercalating reaction and exfoliation process. The synthetic route of this solvent free method is straightforward with 89% yield and above which can be produced on a large scale.

boron nitride↗

Pulsed laser-induced heating of mineral phases: Implications for laser-induced breakdown spectroscopy combined with Raman spectroscopy

Laser-induced breakdown spectroscopy (LIBS) and Raman spectroscopy are complementary techniques providing respectively chemical and structural information on the sample target. These techniques are increasingly used in Earth and Planetary sciences, and often together. LIBS is locally destructive for the target, and the laser-induced effects due to LIBS laser shots on the structure and on the Raman fingerprint of a set of geological samples relevant to Mars exploration are here investigated by Raman spectroscopy and electron microscopy. Experiments show that the structure of samples with low optical absorption coefficients is preserved as well as the structural information carried by Raman spectra. By contrast, minerals with high optical absorption coefficient can be severely affected by LIBS laser shots with local amorphization, melting and/or phase transformation. Thermal modeling shows that the temperature can reach several thousands of degrees at the surface for such samples during a LIBS laser shot, but decreases rapidly with time and in space. In 2020, NASA Mars 2020 mission will send a rover equipped with a combined LIBS/Raman instrument for remote analysis (SuperCam) as well as proximity science instruments at fine scale for X-ray fluorescence called PIXL for Planetary Instrument for X-ray Lithochemistry, and deep UV Raman spectroscopy called SHERLOC for Scanning Habitable Environments with Raman & Luminescence for Organics & Chemicals. Here, we discuss the implications of our results for the operation of these instruments and show that (i) the SuperCam analytical footprint for Raman spectroscopy is many times larger than the LIBS crater, minimizing any effects and (ii) SHERLOC and PIXL analysis may be affected if they analyze within a LIBS crater created by SuperCam LIBS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Specific Features of the IR Reflectance and Raman Spectra of Sb{sub 2}Te{sub 3 –} {sub x}Se{sub x} Crystals

A comprehensive study (X-ray phase analysis, Raman spectroscopy, and IR reflectance measurements) of p-Sb{sub 2}Te{sub 3 –} {sub x}Se{sub x} (0 ≤ x ≤ 0.10) crystals synthesized by the Czochralski method is carried out. The X-ray phase data and Raman spectra show that all of the alloy samples under study are rhombohedral crystals in structure, with unit-cell parameters close to those of Sb{sub 2}Te{sub 3} crystals. At the same time, the formation of regions with different degrees of the replacement of Te atoms with Se atoms is observed. The reflectance spectra of the crystals, R(ν), have a characteristic minimum at about 1000 cm{sup –1}. The minimum is attributed to hole plasma vibrations. The plasma minimum systematically shifts to higher frequencies, as the Se content is increased. Calculation of the reflectance spectra in the context of the Drude–Lorentz model satisfactorily describes the experimental data; in this case, it is necessary to take into account also the contribution of optical crystal-lattice vibrations to spectra in the low-frequency region. The calculation makes it possible to determine the optical parameters of the crystals and to estimate the hole effective mass and the optical conductivity.

36 MATERIALS SCIENCE↗

Colloquium : Physical properties of group-IV monochalcogenide monolayers

The state-of-the-art knowledge of ferroelectric and ferroelastic group-IV monochalcogenide monolayers is surveyed. These semiconductors feature remarkable structural and mechanical properties, such as a switchable in-plane spontaneous polarization, soft elastic constants, structural degeneracies, and thermally driven two-dimensional structural transformations. Additionally, these 2D materials display selective valley excitations, valley Hall effects, and persistent spin helix behavior. After a description of their Raman spectra, a discussion of optical properties arising from their lack of centrosymmetry (such as an unusually strong second-harmonic intensity, large bulk photovoltaic effects, photostriction, and tunable exciton binding energies) is provided as well. Here, the physical properties observed in these materials originate from (correlate with) their intrinsic and switchable electric polarization, and the physical behavior hereby reviewed could be of use in nonvolatile memory, valleytronic, spintronic, and optoelectronic devices: these 2D multiferroics enrich and diversify the 2D material toolbox.

2D ferroelectrics↗

Corrosion Protection of Phenolic-Epoxy/Tetraglycidyl Metaxylediamine Composite Coatings in a Temperature-Controlled Borax Environment

The failure behavior for two kinds of phenolic-epoxy/tetraglycidyl metaxylediamine composite coatings in 60 °C borax aqueous solution was evaluated using electrochemical methods (EIS) combined with scanning electron microscopy, confocal laser scanning microscope, water immersion test, and Raman spectrum. The main focus was on the effect of curing agent on the corrosion protection of coatings. Results revealed that the coating cured by phenolic modified aromatic amine possessed more compact cross-linked structure, better wet adhesion, lower water absorption (0.064 mg h{sup −1} cm{sup −2}) and its impedance values was closed to 10{sup 8} Ω cm{sup 2} after immersion for 576 h, while the coating cured by modified aromatic ring aliphatic amine was lower than 10{sup 5} Ω cm{sup 2}. The corrosion mechanism of the two coatings is discussed.

36 MATERIALS SCIENCE↗

Facile Synthesis of Spinel Ferrites with Enhanced Magnetic Properties from Two Intractable Metallurgical Resources: Zinc-Bearing Dust and Nickel Laterite Ore

Nickel laterite ore and zinc-bearing dust are multi-metal-associated and intractable resources. Comprehensive and cooperative utilization of zinc-bearing dust and nickel laterite ore for the preparation of spinel ferrites with enhanced magnetic properties by a facile process was proposed. The structure and magnetic properties of as-prepared spinel ferrites were characterized by X-ray diffraction (XRD), Raman spectroscopy, and Physical Property Measurement System (PPMS). The effect of mass ratios of zinc-bearing dust to nickel laterite ore, calcination temperature, and Zn substitution content on the as-prepared samples was investigated in detail. A single phase of Zn-substituted spinel ferrites (x= 0.00, 0.10, 0.20, and 0.30) could be obtained when the mass ratios were controlled at 1:0.4, 1:4:1.8, 1:2:1.5, and 1:1:1.2 after being calcined at 900 {sup ∘}C for 30 min, respectively. The magnetic property tests present that the as-prepared spinel ferrite exhibits enhanced magnetic properties with the saturation magnetization (Ms) value of 66.8 emu g{sup − 1} and the coercivity (Hc) value of 26 Oe when the mass ratio was controlled at 1:1:1.2. This research could provide an effective way to transfer two intractable resources into soft magnetic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Growth Optimization and Device Integration of Narrow‐Bandgap Graphene Nanoribbons

Abstract The electronic, optical, and magnetic properties of graphene nanoribbons (GNRs) can be engineered by controlling their edge structure and width with atomic precision through bottom‐up fabrication based on molecular precursors. This approach offers a unique platform for all‐carbon electronic devices but requires careful optimization of the growth conditions to match structural requirements for successful device integration, with GNR length being the most critical parameter. In this work, the growth, characterization, and device integration of 5‐atom wide armchair GNRs (5‐AGNRs) are studied, which are expected to have an optimal bandgap as active material in switching devices. 5‐AGNRs are obtained via on‐surface synthesis under ultrahigh vacuum conditions from Br‐ and I‐substituted precursors. It is shown that the use of I‐substituted precursors and the optimization of the initial precursor coverage quintupled the average 5‐AGNR length. This significant length increase allowed the integration of 5‐AGNRs into devices and the realization of the first field‐effect transistor based on narrow bandgap AGNRs that shows switching behavior at room temperature. The study highlights that the optimized growth protocols can successfully bridge between the sub‐nanometer scale, where atomic precision is needed to control the electronic properties, and the scale of tens of nanometers relevant for successful device integration of GNRs.

36 MATERIALS SCIENCE↗

Correlation between the fine structure of spin-coated PEDOT:PSS and the photovoltaic performance of organic/crystalline-silicon heterojunction solar cells

We investigated the relationship between the fine structure of spin-coated conductive polymer poly(3,4-ethylenedioxythiphene):poly(styrene sulfonate) (PEDOT:PSS) films and the photovoltaic performance of PEDOT:PSS crystalline-Si (PEDOT:PSS/c-Si) heterojunction solar cells. Real-time spectroscopic ellipsometry revealed that there were two different time constants for the formation of the PEDOT:PSS network. Upon removal of the polar solvent, the PEDOT:PSS film became optically anisotropic, indicating a conformational change in the PEDOT and PSS chain. Polarized Fourier transform infrared attenuated total reflection absorption spectroscopy and Raman spectroscopy measurements also indicated that thermal annealing promoted an in-plane π-conjugated C{sub α} = C{sub β} configuration attributed to a thiophene ring in PEDOT and an out-of-plane configuration of -SO{sub 3} groups in the PSS chain with increasing composition ratio of oxidized (benzoid) to neutral (quinoid) PEDOT, I{sub qui}/I{sub ben}. The highest power conversion efficiency for the spin-coated PEDOT:PSS/c-Si heterojunction solar cells was 13.3% for I{sub qui}/I{sub ben} = 9–10 without employing any light harvesting methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantitative Long-Term Monitoring of the Circulating Gases in the KATRIN Experiment Using Raman Spectroscopy

The Karlsruhe Tritium Neutrino (KATRIN) experiment aims at measuring the effective electron neutrino mass with a sensitivity of 0.2 eV/c2, i.e., improving on previous measurements by an order of magnitude. Neutrino mass data taking with KATRIN commenced in early 2019, and after only a few weeks of data recording, analysis of these data showed the success of KATRIN, improving on the known neutrino mass limit by a factor of about two. This success very much could be ascribed to the fact that most of the system components met, or even surpassed, the required specifications during long-term operation. Here, we report on the performance of the laser Raman (LARA) monitoring system which provides continuous high-precision information on the gas composition injected into the experiment’s windowless gaseous tritium source (WGTS), specifically on its isotopic purity of tritium—one of the key parameters required in the derivation of the electron neutrino mass. The concentrations cx for all six hydrogen isotopologues were monitored simultaneously, with a measurement precision for individual components of the order 10−3 or better throughout the complete KATRIN data taking campaigns to date. From these, the tritium purity, εT, is derived with precision of <10−3 and trueness of <3 × 10−3, being within and surpassing the actual requirements for KATRIN, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Mixing effects in the crystallization of supercooled quantum binary liquids

By means of Raman spectroscopy of liquid microjets, we have investigated the crystallization process of supercooled quantum liquid mixtures composed of parahydrogen (pH{sub 2}) or orthodeuterium (oD{sub 2}) diluted with small amounts of neon. We show that the introduction of the Ne impurities affects the crystallization kinetics in terms of a significant reduction of the measured pH{sub 2} and oD{sub 2} crystal growth rates, similarly to what found in our previous work on supercooled pH{sub 2}-oD{sub 2} liquid mixtures [Kühnel et al., Phys. Rev. B 89, 180201(R) (2014)]. Our experimental results, in combination with path-integral simulations of the supercooled liquid mixtures, suggest in particular a correlation between the measured growth rates and the ratio of the effective particle sizes originating from quantum delocalization effects. We further show that the crystalline structure of the mixtures is also affected to a large extent by the presence of the Ne impurities, which likely initiate the freezing process through the formation of Ne-rich crystallites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Absolute two-photon excitation cross-sections in NO

A technique has been developed which allows the determination of a two-photon absorption cross-section to be made relative to the Raman scattering cross-section in nitrogen. Spatial and temporal effects associated with the lasers are ratioed out to give a result independent of laser parameters. The necessary theory to extract a cross-section from the measured ratio of a Coherent Anti-Stokes Raman Scattering (CARS) signal in N2 to a four-wave mixing signal in NO has been developed. The technique has been demonstrated on the R(22) + S(12) (J-double-prime = 9 1/2) line in NO and a cross-section of (2.9 + or - 1.8) x 10 to the -49th (cm to the 4th power)-s was determined. This technique appears to be applicable to a number of other diatomic molecules.

Burris, J.↗