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DOE OSTI2022

Direct Observation of the Pressure-Induced Structural Variation in Gold Nanoclusters and the Correlated Optical Response

The ability to gradually modify the atomic structures of nanomaterials and directly identify such structural variation is important in nanoscience research. Here, we present the first example of a high-pressure single-crystal X-ray diffraction analysis of atomically precise metal nanoclusters. The pressure-dependent, subangstrom structural evolution of an ultrasmall gold nanoparticle, Au 25 S 18 , has been directly identified. We found that a 0.1 Å decrease of the Au–Au bond length could induce a blue-shift of 30 nm in the photoluminescence spectra of gold nanoclusters. From theoretical calculations, the origins of the blue-shift and enhanced photoluminescence under pressure are investigated, which are ascribed to molecular orbital symmetry and conformational locking, respectively. Here, the combination of the high-pressure in situ X-ray results with both theoretical and experimental optical spectra provides a direct and generalizable avenue to unveil the underlying structure–property relations for nanoclusters and nanoparticles which cannot be obtained through traditional physical chemistry measurements.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Optically induced changes in the band structure of the Weyl charge-density-wave compound (TaSe 4 ) 2 I

Collective modes are responsible for the emergence of novel quantum phases in topological materials. In the quasi-one dimensional (1D) Weyl semimetal (TaSe 4 ) 2 I , a charge density wave (CDW) opens band gaps at the Weyl points, thus turning the system into an axionic insulator. Melting the CDW would restore the Weyl phase, but 1D fluctuations extend the gapped regime far above the 3D transition temperature (T CDW = 263 K), thus preventing the investigation of this topological phase transition with conventional spectroscopic methods. Here we use a non-equilibrium approach: we perturb the CDW phase by photoexcitation, and we monitor the dynamical evolution of the band structure by time- and angle-resolved photoelectron spectroscopy. We find that, upon optical excitation, electrons populate the linearly dispersing states at the Fermi level (E F ), and fill the CDW gap. The dynamics of both the charge carrier population and the band gap renormalization (BGR) show a fast component with a characteristic time scale of a few hundreds femtoseconds. However, the BGR also exhibits a second slow component on the µs time scale. The combination of an ultrafast response and of persistent changes in the spectral weight at E$_\mathrm{F}$, and the resulting sensitivity of the linearly dispersing states to optical excitations, may explain the high performances of (TaSe 4 ) 2 I as a material for broadband infrared photodetectors.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Unconventional optical properties of 2D Janus SMoSe induced by structural asymmetry

The Janus SMoSe monolayer that is best-known for its structural asymmetry is found to exhibit unconventional optical properties compared with its counterpart MoSe 2 . Optical transmittance measurements on monolayers that are directly synthesized on sapphire substrates reveal that the transmittance, as well as the real and imaginary parts of the optical dielectric constants of Janus SMoSe obtained from the Kramers–Kronig constrained analysis, show strong dependence on the polarization direction of the incident light. Meanwhile, the transmittance of the unpolarized light of Janus SMoSe becomes insensitive to light at incident angles up to 30°. The intrinsic dipoles induced by the structural asymmetry of Janus SMoSe are believed to produce these distinct optical properties. Finally, by estimating the optical absorption of the intrinsic dipoles and tracing their dependence on the light incident angles, we speculate that the dipoles are not perpendicularly aligned to the in-plane direction of the monolayer, but rather tilted by a small angle between 0° and 10°.

36 MATERIALS SCIENCE↗

DOE OSTI2023

High-Transmission Neutron Optical Devices Utilizing Micro-Machined Structures

Neutrons are a powerful probe in material science with unique penetrating abilities. A major challenge stems from the fact that neutron optical devices are limited to refractive indices on the order of n≈1±10−5. By exploiting advances in precision manufacturing, we designed and constructed micro-meter period triangular grating with a high-aspect ratio of 14.3. The manufacturing quality is demonstrated with white-light interferometric data and microscope imaging. Neutron-scattering experiment results are presented, showing agreement with refraction modelling. The capabilities of neutron Fresnel prisms and lenses based on this design are contrasted with existing neutron focusing techniques, and the path separation of a prism-based neutron interferometer is estimated.

Kapahi, Connor (ORCID:0000000160516859)↗

DOE OSTI2025

Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics

Transparent ferroelectrics with high linear electro-optic (EO) coefficients are critical for advanced electro-optical devices. However, achieving optical transparency in ferroelectric ceramics remains challenging due to visible light scattering caused by defects such as domain walls, grain boundaries, and pores. Here, we report the successful fabrication of transparent ferroelectric ceramics through innovative chemical composition design and an advanced two-step sintering process in the La-doped Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 system. The optical transparency, which is near the theoretical upper limit, can be attributed to the wide band gap and the minimization of light scattering of defects. By minimizing porosity and engineering grain/domain sizes to differ significantly from the wavelengths of visible light, we suppress scattering, achieving optical transparency near the theoretical upper limit. Strikingly, these ceramics exhibit an ultrahigh linear EO coefficient of ∼1417 pm/V, over 65 times greater than that of LiNbO 3 single crystals, the current industry standard. We attribute this exceptional performance to dynamic atomistic polar structures within switchable, thermally stable domains, which enhance electronic polarization sensitivity. This mechanism is corroborated by dielectric spectroscopy, high-resolution transmission electron microscopy and simulation. Our findings offer insights into the design of cost-effective transparent materials with exceptional EO properties, paving the way for next-generation electro-optical devices.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Introduction of Chalcogenide Glasses to Additive Manufacturing: Nanoparticle Ink Formulation, Inkjet Printing, and Phase Change Devices Fabrication

Abstract Chalcogenide glasses are one of the most versatile materials that have been widely researched because of their flexible optical, chemical, electronic, and phase change properties. Their application is usually in the form of thin films, which work as active layers in sensors and memory devices. In this work, we investigate the formulation of nanoparticle ink of Ge–Se chalcogenide glasses and its potential applications. The process steps reported in this work describe nanoparticle ink formulation from chalcogenide glasses, its application via inkjet printing and dip-coating methods and sintering to manufacture phase change devices. We report data regarding nanoparticle production by ball milling and ultrasonication along with the essential characteristics of the formed inks, like contact angle and viscosity. The printed chalcogenide glass films were characterized by Raman spectroscopy, X-ray diffraction, energy dispersive spectroscopy and atomic force microscopy. The printed films exhibited similar compositional, structural, electronic and optical properties as the thermally evaporated thin films. The crystallization processes of the printed films are discussed compared to those obtained by vacuum thermal deposition. We demonstrate the formation of printed thin films using nanoparticle inks, low-temperature sintering and proof for the first time, their application in electronic and photonic temperature sensors utilizing their phase change property. This work adds chalcogenide glasses to the list of inkjet printable materials, thus offering an easy way to form arbitrary device structures for optical and electronic applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Pressure-Induced Multidimensional Assembly and Sintering of CuInS 2 Nanoparticles into Lamellar Nanosheets with Band Gap Narrowing

Two-dimensional (2D) nanomaterials have fascinating structural, electrical, and optical properties, especially strong excitonic effects due to decreased dielectric screening. However, constructing 2D ultrathin nanomaterials, with the exception of layered materials, remains a challenge. In this work, we successfully realize oriented attachment on guiding one-dimensional chalcopyrite CuInS 2 nanocrystal (NC) formation and 2D assembly into lamellar nanosheets by applying pressure-driven sintering of zero-dimensional CuInS2 nanoparticles (NPs). We discuss the atomic-level mechanism of such phenomena and illustrate a pressure-driven processing diagram that reveals the sintering process of NPs coordinated by pressure and structural transformation. Optical measurements exhibit that the band gap has a narrowing by 0.21 eV compared with the initial 2.03 eV upon decompression to ambient conditions. Our findings represent a significant step forward in gaining an in-depth understanding of the pressure-driven morphology engineering of nanomaterials and provide a promising strategy to prepare 2D NCs, thereby greatly increasing the choice of materials for various applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedral distortions and compare DFT and XRD results, finding that vdW corrections are important for accuracy and that DFT overestimates octahedral tilt angles. (FMBA) 2 PbBr 4 shows among the largest tilt angle differences (often termed Δ β ) reported, 14°–15°, indicating strong inversion symmetry-breaking, which enables its chiral emission. A large resulting Dresselhaus spin-splitting effect is found. The lowest-energy optical transitions involve the perovskite only and are polarized within the layer. This work furthers understanding of structure-property relations with applications to optoelectronics and spintronics.

UV/vis spectroscopy↗

DOE OSTI2022

Method and system for arbitrary optical pulse generation

A system, method, and apparatus for continuous seed laser pulses supplied to a CW pumped pre-amplifier and/or power-amplifier chain comprises an optical modulator configured to impress pulse signals on an optical signal, a waveform generator configured to establish a structure of the optical signal, and a keep-alive circuit that generates a continuous electrical pulse pattern provided to the optical modulator, wherein the system provides a continuous seed laser pulse structure.

Johnson, David↗

DOE OSTI2021

Optical fiber based sensing for smart electrical cables and distributed radiation detection

A cable device includes a sheath member, a number of electrical cables provided within the sheath member, and an optical fiber sensing member provided within the sheath member. The optical fiber sensing member includes a functionalized optical fiber based sensor device structured to exhibit a change in one or more optical properties in response to changes in a parameter of interest. Also, a method of sensing radiation includes introducing a source light into an optical fiber sensing member provided within a structure, wherein the optical fiber sensing member comprises a functionalized optical fiber based sensor device structured to exhibit a change in one or more optical properties in response to radiation, detecting sensing light generated in response to the source light, and determining a radiation level at a plurality of locations within the structure using the detected sensing light and a distributed sensing scheme.

Chen, Peng Kevin↗

DOE OSTI2026

Spatiotemporal control of laser intensity using differentiable programming

Optical techniques for spatiotemporal control can produce laser pulses with custom amplitude, phase, or polarization structure. In nonlinear optics and plasma physics, the use of structured pulses typically follows a forward design approach, in which the efficacy of a known structure is analyzed for a particular application. Inverse approaches, in contrast, enable the discovery of new structures with the potential for superior performance. Here, an implementation of the unidirectional pulse propagation equation that supports automatic differentiation is combined with gradient-based optimization to design structured pulses with features that are advantageous for a range of nonlinear optical and plasma-based applications: (1) a longitudinally uniform intensity over an extended region, (2) a superluminal intensity peak that travels many Rayleigh ranges with constant duration, spot size, and amplitude, and (3) a laser pulse that ionizes a gas to form a uniform column of plasma. In the final case, optimizing the full spatiotemporal structure improves the performance by a factor of 15 compared to optimizing only spatial or only temporal structure, highlighting the advantage of spatiotemporal control.

automatic differentiation↗

DOE OSTI2024

Scalable Nanoimprint Manufacturing of Functional Multilayer Metasurface Devices

Optical metasurfaces, consisting of subwavelength-scale meta-atom arrays, hold great promise of overcoming the fundamental limitations of conventional optics. Due to their structural complexity, metasurfaces usually require high-resolution yet slow and expensive fabrication processes. Here, using a metasurface polarimetric imaging device as an example, the photonic structures and the Nanoimprint lithography (NIL) processes are designed, creating two separate NIL molds over a patterning area of > 20 mm2 with designed Moiré alignment markers by electron-beam writing, and further subsequently integrate silicon and aluminum metasurface structures on a chip. Uniquely, the silicon and aluminum metasurfaces are fabricated by using the nanolithography and 3D pattern-transfer capabilities of NIL, respectively, achieving nanometer-scale linewidth uniformity, sub-200 nm translational overlay accuracy, and <0.017 rotational alignment error while significantly reducing fabrication complexity and surface roughness. Here, the micro-sized multilayer metasurfaces have high circular polarization extinction ratios as large as ≈20 and ≈80 in blue and red wavelengths. Further, the metasurface chip-integrated CMOS imager demonstrates high accuracy in broad-band, full Stokes parameter analysis in the visible wavelength ranges and single-shot polarimetric imaging. This novel, NIL-based, multilayered nanomanufacturing approach is applicable to the scalable production of large-area functional structures for ultra-compact optic, electronic, and quantum devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure

Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which are manifested in their linear and multidimensional optical spectra. For chromophores in the condensed phase, the large number of atoms needed to simulate the environment has traditionally prohibited the use of high-level excited-state electronic structure methods. By leveraging transfer learning, we show how to construct machine-learned models to accurately predict the high-level excitation energies of a chromophore in solution from only 400 high-level calculations. Here, we show that when the electronic excitations of the green fluorescent protein chromophore in water are treated using EOM-CCSD embedded in a DFT description of the solvent the optical spectrum is correctly captured and that this improvement arises from correctly treating the coupling of the electronic transition to electric fields, which leads to a larger response upon hydrogen bonding between the chromophore and water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Embedding Fiber Optic Sensors in Stainless Steel using Spark Plasma Sintering for Structural Health Monitoring in Harsh Environments

Embedded fiber optic sensors such as fiber Bragg gratings (FBGs) offer a unique route for distributed real-time in-situ imaging of various engineering parameters for numerous purposes. This study advanced the current sensor embedding approaches by exploring a spark plasma sintering (SPS)-assisted technology to embed FBGs in high-temperature structural materials and demonstrated the capability of temperature measurement. In this approach, single-mode FBGs were integrated into stainless steel (SS) 316L components using SPS, followed by the evaluation of the bonding quality between the FBGs and matrix, the optical attenuation of the fibers induced by embedding, and the sensing characters of the FBGs under temperature stimuli. The results demonstrated that superior bonding was achieved between the FBGs and highly-densified SS316L. Examination of the behavior of Bragg gratings validated signal fidelity after embedding. Real-time thermal imaging under temperature cycling using the FBGs demonstrated the effectiveness of the technique for smart materials manufacturing.

36 - MATERIALS SCIENCE↗

DOE OSTI2022

Altering apparent optical properties with an array of semitransparent mesoscale structures

The ability to control and optimize interactions between light and matter has much utility in engineering design. A well-researched way to achieve optical property modulation is via the use of optical metamaterials, which feature sub-wavelength scale surface structures. In this work, an alternative approach for modulating optical properties is presented using a composite surface modified with a periodic array of semitransparent hemispherical shell mesoscale structures which are larger than the incident light wavelength. A ray-tracing simulation approach is used to predict the optical behavior for an arrayed surface. At oblique angles of incidence, significant increases and decreases in apparent absorptance are achieved via the use of optically thick and thin shells, respectively. Additionally, a potential application to solar cells is described with optimal spectral behavior achieved via the use of semitransparent external structures.

Kucuktas, Onur A.↗

DOE OSTI2023

Dual-Band Electrochromism in Hydrous Tungsten Oxide

The independent modulation of visible and near-infrared light by a single material, termed dualband electrochromism, is highly desirable for smart windows to enhance the energy efficiency of buildings. Tungsten oxides are commercially important electrochromic materials, exhibiting reversible visible and near-infrared absorption when electrochemically reduced in an electrolyte containing small cations or protons. The presence of structural water in tungsten oxides has been associated with faster electrochromic switching speeds. Here, we find that WO 3 ·H 2 O, a crystalline hydrate, exhibits dual-band electrochromism unlike the anhydrous WO 3 providing a heretofore unexplored route to tune the electrochromic response of tungsten oxides. Absorption of near-infrared light is achieved at low Li + /e - injection, followed by the absorption of visible light at higher Li + /e - injection as a result of an electrochemically-induced phase transition. We propose that this dual-band modulation is possible due to the more open structure of WO 3 ·H 2 O as compared to WO 3 . This facilitates a more extended solid solution Li + insertion regime that benefits the modulation of near-infrared radiation via plasmon absorption. Higher degrees of Li + /e - insertion lead to polaronic absorption associated with localized charge storage. Furthermore, these results inform how structural factors influence the electrochemically induced spectral response of transition metal oxides and the important role of structural water beyond optical switching speed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Non-monotonic size-dependent exciton radiative lifetime in CsPbBr3 nanocrystals

Lead halide perovskite nanocrystals have attracted intense interest due to their desirable optical properties, diverse structural features, and size-tunable excitonic structure. Here we show that, under ambient conditions, a non-monotonic trend in radiative lifetime emerges from the interplay of size, lattice symmetry and excitonic structure. Small nanocrystals exhibit long radiative lifetimes due to weakly emissive excitons, but the oscillator strength increases and shortens the lifetime for nanocrystals approaching intermediate confinement. For larger nanocrystals with higher exciton density of states (DOS), the radiative lifetime is lengthened due to depopulation of the bright exciton manifold into thermally accessible dim states. A size-dependent structural symmetry lowering transition from cubic to orthorhombic is observed by XRD and MD simulations, and the non-monotonic radiative lifetime trend emerges only in lower symmetry structures with an increased dim exciton DOS. These findings shed light on the impact of nanocrystal size and structure on radiative lifetime and pave the way for tailored optical materials in various optical applications.

optical materials↗

DOE OSTI2024

Ultrafast Optically Induced Perturbation of Oxygen Octahedral Rotations in Multiferroic BiFeO 3 Thin Films

The functional properties of complex oxides, including magnetism and ferroelectricity, are closely linked to subtle structural distortions. Ultrafast optical excitations provide the means to manipulate structural features and ultimately to affect the functional properties of complex oxides with picosecond-scale precision. Here, we report that the lattice expansion of multiferroic BiFeO 3 following above-bandgap optical excitation leads to distortion of the oxygen octahedral rotation (OOR) pattern. The continuous coupling between OOR and strain was probed using time-resolved X-ray free-electron laser diffraction with femtosecond time resolution. Density functional theory calculations predict a relationship between the OOR and the elastic strain consistent with the experiment, demonstrating a route to employing this approach in a wider range of systems. Ultrafast control of the functional properties of BiFeO 3 thin films is enabled by this approach because the OOR phenomena are related to ferroelectricity, and via the Fe-O-Fe bond angles, the superexchange interaction between Fe atoms.

36 MATERIALS SCIENCE↗