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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Infrared Optical Anisotropy in Quasi‐1D Hexagonal Chalcogenide BaTiSe 3

Polarimetric infrared (IR) detection bolsters IR thermography by leveraging the polarization of light. Optical anisotropy, i.e., birefringence and dichroism, can be leveraged to achieve polarimetric detection. Recently, giant optical anisotropy is discovered in quasi-1D narrow-bandgap hexagonal perovskite sulfides, A 1+x TiS 3 , specifically BaTiS 3 and Sr 9/8 TiS 3 . In these materials, the critical role of atomic-scale structure modulations in the unconventional electrical, optical, and thermal properties raises the broader question of the nature of other materials that belong to this family. To address this issue, for the first time, high-quality single crystals of a largely unexplored member of the A 1+x TiX 3 (X = S, Se) family, BaTiSe 3 are synthesized. Single-crystal X-ray diffraction determined the room-temperature structure with the P31c space group, which is a superstructure of the earlier reported P6 3 /mmc structure. The crystal structure of BaTiSe 3 features antiparallel c-axis displacements similar to but of lower symmetry than BaTiS 3 , verified by the polarization dependent Raman spectroscopy. Fourier transform infrared (FTIR) spectroscopy is used to characterize the optical anisotropy of BaTiSe 3 , whose refractive index along the ordinary (E ⊥ c) and extraordinary (E ‖ c) optical axes is quantitatively determined by combining ellipsometry studies with FTIR. With a giant birefringence Δn ∼ 0.9, BaTiSe 3 emerges as a new candidate for miniaturized birefringent optics for mid-wave infrared to long-wave infrared imaging.

optical anisotropy↗
DOE OSTI2025

Spectra-Orthogonal Optical Anisotropy in Wafer-Scale Molecular Crystal Monolayers

Controlling the spectral and polarization response of two-dimensional (2D) crystals is vital for developing ultrathin platforms for compact optoelectronic devices. However, independently tuning optical anisotropy and spectral response remains challenging in conventional semiconductors due to the intertwined nature of their lattice and electronic structures. Here, we report spectra-orthogonal optical anisotropy─where polarization anisotropy is tuned independently of spectral response─in wafer-scale, one-atom-thick 2D molecular crystal (2DMC) monolayers synthesized on monolayer transition-metal dichalcogenide (TMD) crystals. Utilizing the concomitant spectral consistency and structural tunability of perylene derivatives, we demonstrate tunable optical polarization anisotropy in 2DMCs with similar spectral profiles, as confirmed by room-temperature scanning tunneling microscopy and cross-polarized reflectance microscopy. Additional angle-dependent analysis of the single-crystal and polycrystalline molecular domains reveals an epitaxial relationship between the 2DMC and TMD. In conclusion, our results establish a scalable, molecule-based 2D crystalline platform for unique and tunable functionalities unattainable in covalent 2D solids.

2D materials↗
DOE OSTI2023

Colossal Optical Anisotropy from Atomic-Scale Modulations

Materials with large birefringence (Δn, where n is the refractive index) are sought after for polarization control (e.g., in wave plates, polarizing beam splitters, etc.), nonlinear optics, micromanipulation, and as a platform for unconventional light–matter coupling, such as hyperbolic phonon polaritons. Layered 2D materials can feature some of the largest optical anisotropy; however, their use in most optical systems is limited because their optical axis is out of the plane of the layers and the layers are weakly attached. This work demonstrates that a bulk crystal with subtle periodic modulations in its structure—Sr 9/8 TiS 3 —is transparent and positive-uniaxial, with extraordinary index n e = 4.5 and ordinary index n o = 2.4 in the mid- to far-infrared. The excess Sr, compared to stoichiometric SrTiS 3 , results in the formation of TiS 6 trigonal-prismatic units that break the chains of face-sharing TiS 6 octahedra in SrTiS 3 into periodic blocks of five TiS 6 octahedral units. The additional electrons introduced by the excess Sr form highly oriented electron clouds, which selectively boost the extraordinary index n e and result in record birefringence (Δn > 2.1 with low loss). The connection between subtle structural modulations and large changes in refractive index suggests new categories of anisotropic materials and also tunable optical materials with large refractive-index modulation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tunable Magnetic and Optical Anisotropy in ZrO 2 ‐Co Vertically Aligned Nanocomposites

Abstract Metamaterials have gained great research interest in recent years owing to their potential for property tunability, multifunctionality, and property coupling. As a new group of self‐assembled thin films, vertically aligned nanocomposite (VAN)‐based hybrid metamaterials have been demonstrated with significant anisotropic physical properties and a broad range of property tailorability, such as optical anisotropy, magnetic anisotropy, hyperbolic dispersion, and enhanced second harmonic generation properties. Herein, self‐assembled ZrO 2 ‐Co nanocomposite films, with high epitaxial quality and ultra‐fine vertically aligned Co nanopillars (with an average diameter of ≈2 nm) embedded in a ZrO 2 matrix, are fabricated using a pulsed laser deposition (PLD) method. The Co pillar density can be effectively tuned by varying the Co concentration in the target, which results in tunable optical properties and magnetic properties. Specifically, a high saturation magnetization of 100 emu cm −3 , strong out‐of‐plane magnetic anisotropy and tailorable magnetization properties are achieved via tuning the Co nanopillar density. Coupled with hyperbolic dispersion of dielectric constant from 950 to 1500 nm in wavelength, plasmonic Co metal nanopillars, and the unique dielectric ZrO 2 matrix, this new nanoscale hybrid metamaterial shows great potential for future integrated optical and magnetic device designs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optical anisotropy of CsPbBr3 perovskite nanoplatelets

Abstract The two-dimensional CsPbBr 3 nanoplatelets have a quantum well electronic structure with a band gap tunable with sample thicknesses in discreet steps based upon the number of monolayers. The polarized optical properties of CsPbBr 3 nanoplatelets are studied using fluorescence anisotropy and polarized transient absorption spectroscopies. Polarized spectroscopy shows that they have absorption and emission transitions which are strongly plane-polarized. In particular, photoluminescence excitation and transient absorption measurements reveal a band-edge polarization approaching 0.1, the limit of isotropic two-dimensional ensembles. The degree of anisotropy is found to depend on the thickness of the nanoplatelets: multiple measurements show a progressive decrease in optical anisotropy from 2 to 5 monolayer thick nanoplatelets. In turn, larger cuboidal CsPbBr 3 nanocrystals, are found to have consistently positive anisotropy which may be attributed to symmetry breaking from ideal perovskite cubes. Optical measurements of anisotropy are described with respect to the theoretical framework developed to describe exciton fine structure in these materials. The observed planar absorption and emission are close to predicted values at thinner nanoplatelet sizes and follow the predicted trend in anisotropy with thickness, but with larger anisotropy than theoretical predictions. Dominant planar emission, albeit confined to the thinnest nanoplatelets, is a valuable attribute for enhanced efficiency of light-emitting devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Giant Magnetic and Optical Anisotropy in Cerium-Substituted M-Type Strontium Hexaferrite Driven by $4f$ Electrons

By performing density-functional calculations, we find a giant magnetocrystalline anisotropy (MCA) constant in abundant element cerium $\mathrm{Ce}$ substituted M-type hexaferrite, in the energetically favorable strontium site, assisted by a quantum confined electron transfer from $\mathrm{Ce}$ to a specific iron $\mathrm{2a}$ site. Remarkably, the calculated electronic structure shows that the electron transfer leads to the formation of $\mathrm{Ce}^{3+}$ and $\mathrm{Fe}^{2+}$ at the $\mathrm{2a}$ site producing an occupied $\mathrm{Ce}$$(4f^1)$ state below the Fermi level that adds a significant contribution to MCA and magnetic moment. A half $\mathrm{Ce}$ substitution forms a metallic state, while a full substitution retains the semiconducting state of the strontium hexaferrite (host). In the latter, the band gap is reduced due to the formation of charge-transferred states in the gap region of the host. The optical absorption coefficient shows an enhanced anisotropy between light polarization in parallel and perpendicular directions. Calculated formation energies, including the analysis of probable competing phases, and elastic constants confirm that both compositions are chemically and mechanically stable. With successful synthesis, the $\mathrm{Ce}$ hexaferrite can be an alternative high-performing critical-element-free permanent magnet material adapted for use in devices such as automotive traction drive motors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Integrating magnetic Co-nanopillars in a NbN-based VAN thin film as a multifunctional hybrid metamaterial

NbN thin films are considered as a promising alternative candidate to conventional Al superconducting electrodes for Josephson junction devices, superconducting qubits and quantum logic circuits. Herein, by co-growing ferromagnetic Co with superconducting NbN, self-assembled NbN–Co vertically aligned nanocomposite (VAN) thin films have been successfully deposited on a MgO substrates, with NbN in its cubic superconducting phase. The obtained VAN metamaterials exhibit epitaxial growth of NbN with uniformly dispersed Co nanoplates. Further physical property characterization reveals that the NbN–Co VAN presents ferromagnet properties with strong out-of-plane magnetic anisotropy and optical anisotropy. This hybrid metamaterial system could find future applications in superconducting spintronic devices and quantum computing devices.

Zhang, Yizhi [Purdue Univ., West Lafayette, IN (Un↗
DOE OSTI2024

Giant Modulation of Refractive Index from Picoscale Atomic Displacements

Abstract It is shown that structural disorder—in the form of anisotropic, picoscale atomic displacements—modulates the refractive index tensor and results in the giant optical anisotropy observed in BaTiS 3 , a quasi‐1D hexagonal chalcogenide. Single‐crystal X‐ray diffraction studies reveal the presence of antipolar displacements of Ti atoms within adjacent TiS 6 chains along the c ‐axis, and threefold degenerate Ti displacements in the a – b plane. 47/49 Ti solid‐state NMR provides additional evidence for those Ti displacements in the form of a three‐horned NMR lineshape resulting from a low symmetry local environment around Ti atoms. Scanning transmission electron microscopy is used to directly observe the globally disordered Ti a–b plane displacements and find them to be ordered locally over a few unit cells. First‐principles calculations show that the Ti a – b plane displacements selectively reduce the refractive index along the ab ‐plane, while having minimal impact on the refractive index along the chain direction, thus resulting in a giant enhancement in the optical anisotropy. By showing a strong connection between structural disorder with picoscale displacements and the optical response in BaTiS 3 , this study opens a pathway for designing optical materials with high refractive index and functionalities such as large optical anisotropy and nonlinearity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Search for 3D topological superconductors using laser-based spectroscopy (Final Technical Report)

The three-dimensional topological superconductor (3D TSC) is a novel quantum phase of matter that is predicted to exhibit exotic thermal and electrical properties, which may serve applications ranging from precision thermal management and sensing technologies to fault-tolerant quantum information processing. Over the past decade, there has been an intensive effort to realize 1D and 2D TSCs by artificially engineering them from combinations of already existing materials. For example, coupling conventional superconductors to spin-orbit coupled 1D nanowires or to 2D topological insulator surfaces by the proximity effect provides a route to realizing 1D and 2D TSCs respectively. However no artificial engineering strategy is available for a 3D TSC. Therefore, current searches are limited to intrinsically superconducting compounds whose topological properties are difficult to predict. The overarching goal of this project was to realize and to identify 3D TSCs in bulk single crystals using novel laser-based spectroscopic techniques. One major thrust was to develop ultralow temperature and ultra-high-resolution angle-resolved photoemission spectroscopy (ARPES) to directly measure the dispersion of Majorana excitations that are predicted to exist on the surfaces of 3D TSCs. Another major thrust was to develop a rational route to realize 3D TSCs by identifying their precursor phases. It is theoretically proposed that the critical fluctuations of certain ordered electronic phases can mediate Cooper pairing in odd-parity channels and lead to topological superconductivity. Therefore, 3D TSCs may potentially emerge upon suppressing these inversion symmetry broken precursor phases to a critical point with external perturbations such as pressure, strain or even light. To test this hypothesis, we studied candidate materials using a suite of symmetry-sensitive optical probes including rotational anisotropy optical second harmonic generation (RA-SHG) and time-resolved coherent phonon spectroscopy, all operable under high-pressure and low temperature environments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Direct Imaging of Antiferromagnet-Ferromagnet Phase Transition in van der Waals Antiferromagnet CrSBr

The advent of van der Waals (vdW) ferromagnetic (FM) and antiferromagnetic (AFM) materials offers unprecedented opportunities for spintronics and magneto-optic devices. Combining magnetic Kerr microscopy and density functional theory calculations, the AFM-FM transition is investigated and a surprising abnormal magneto-optic anisotropy in vdW CrSBr associated with different magnetic phases (FM, AFM, or paramagnetic state) is discovered. This unique magneto-optic property leads to different anisotropic optical reflectivity from different magnetic states, permitting direct imaging of the AFM Néel vector orientation and the dynamic process of the AFM-FM transition within a magnetic field. Using Kerr microscopy, not only the domain nucleation and propagation process is imaged but also the intermediate spin-flop state in the AFM-FM transition is identified. In conclusion, the unique magneto-optic property and clear identification of the dynamics process of the AFM-FM phase transition in CrSBr demonstrate the promise of vdW magnetic materials for future spintronic technology.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhanced magnetic and optical properties of Y 3 Fe 5 O 12 (YIG) films with Au nanoinclusions

Y 3 Fe 5 O 12 (YIG) thin films are well known for their ferrimagnetic insulating property and low Gilbert damping coefficient (α), allowing them to be used for various spintronic applications and as magneto-optical isolators for photonic devices. Instead of doping, incorporation of plasmonic metals as nanoinclusions could be a promising route for improved magneto-optical coupling properties. In this work, YIG–Au nanocomposites have been deposited with ferrimagnetic insulating YIG as the matrix and Au nanoinclusions which introduce plasmonic absorption, optical anisotropy, and hyperbolic properties. Films with varying Au nanoinclusion densities have been processed and annealed to compare with the as-deposited ones. The films that had low Au nanoinclusion density and were annealed presented a lower magnetic damping coefficient of 2.84 × 10 −4 than the pure YIG film (9.66 × 10 −4 ). The as-deposited film with the highest Au density shows the strongest hyperbolic properties among all samples. These results demonstrate that both magnetic damping and optical properties can be tuned through deposition conditions in YIG–Au nanocomposite thin films, allowing for a balance of both properties. This YIG–Au nanocomposite system presents promising potential in next-generation opto-spintronic devices.

Quigley, Lizabeth [Purdue Univ., West Lafayette, I↗
DOE OSTI2024

Molten flux growth of single crystals of quasi-1D hexagonal chalcogenide BaTiS3

Abstract BaTiS 3 , a quasi-1D complex chalcogenide, has gathered considerable scientific and technological interest due to its giant optical anisotropy and electronic phase transitions. However, the synthesis of high-quality BaTiS 3 crystals, particularly those featuring crystal sizes of millimeters or larger, remains a challenge. Here, we investigate the growth of BaTiS 3 crystals utilizing a molten salt flux of either potassium iodide, or a mixture of barium chloride and barium iodide. The crystals obtained through this method exhibit a substantial increase in volume compared to those synthesized via the chemical vapor transport method, while preserving their intrinsic optical and electronic properties. Our flux growth method provides a promising route toward the production of high-quality, large-scale single crystals of BaTiS 3 , which will greatly facilitate advanced characterizations of BaTiS 3 and its practical applications that require large crystal dimensions. Additionally, our approach offers an alternative synthetic route for other emerging complex chalcogenides. Graphical Abstract

Materials Science↗
DOE OSTI2026

Tuning Anisotropic Optical Properties of Inorganic and Hybrid Organic–Inorganic MXenes via Topochemical Surface Modification

Surface groups are central to the properties of MXenes, yet their role in optical anisotropy remains largely unexplored. Here, we use a topochemical route to synthesize single crystals of stacked Ti 3 C 2 Cl 2 and hybrid organic–inorganic MXenes (h-MXenes) with lateral sizes of 38–75 μm, rotational registry, and tunable interlayer spacing. Solid-state NMR spectroscopy shows that topochemical substitution generates mixed amido, imido, and hydride surface motifs, which modify the electronic structure of the Ti 3 C 2 inorganic core. Imaging spectroscopic ellipsometry with micron-scale spatial resolution enables reconstruction of the complex dielectric tensor of individual multilayer crystals. Ti 3 C 2 Cl 2 exhibits a type-II hyperbolicity above 930 nm, whereas h-MXenes do not display hyperbolicity within the measured 300–1700 nm window, instead showing reduced in-plane conductivity, suppressed out-of-plane light absorption, and a chain-length-dependent blue shift of a near-infrared absorption feature. These results demonstrate topochemical surface modification as a direct handle for engineering MXenes as surface-programmable optical media.

Hybrid materials↗
DOE OSTI2025

Freestanding BaTiO 3 ‐Au Vertically Aligned Nanocomposite toward Flexible Multi‐Sensing Platform

Abstract Flexible and wearable sensors show enormous potential for personalized healthcare devices by real‐time monitoring of an individual's health. Typically, a single functional material is selected for one sensor to sense a particular physical signal while multiple materials will be selected for multi‐mode sensing. Vertically aligned nanocomposites (VANs) have recently demonstrated various material combinations and novel coupled multifunctionalities that are hard to achieve in any single‐phase material alone, including multiphase multiferroics, magneto‐optic coupling, and strong magnetic and optical anisotropy. Integrating these novel VANs into wearable sensors shows enormous potential in multi‐mode sensing owing to their multifunctional nature. In this work, the transfer of VANs onto polydimethylsiloxane as a novel flexible chemical and pressure sensor is demonstrated. For this demonstration, the classical BaTiO 3 ‐Au VAN with combined plasmonic and piezoelectric properties is used to demonstrate a multi‐sensing mechanism. A thin water‐soluble buffer of Sr 3 Al 2 O 6 serves as a buffer layer for the epitaxial growth and transfer process. The electrical output based on the piezoelectric responses and identifying 4‐mercaptobenzoic acid by surface‐enhanced Raman spectroscopy reveal great potential for free‐standing VANs in a wearable multifunctional sensing platform.

Tsai, Benson Kunhung [School of Materials Engineer↗
DOE OSTI2025

Dual Optical Hyperbolicity of PdCoO 2 and PdCrO 2 Delafossite Single Crystals

Hyperbolic materials exhibit a very peculiar optical anisotropy with simultaneously different signs of the dielectric tensor components. This anisotropy allows the propagation of exotic surface-wave excitations like hyperbolic phonons and plasmon polaritons. While hyperbolic materials hold promise for applications in subwavelength photonics and enhanced light-matter interactions, their natural occurrence is limited to a few materials, often accompanied by significant dielectric losses and limited hyperbolic spectral bandwidth. Focusing on PdCoO 2 and PdCrO 2 delafossite transition-metal oxides, in this paper unique dual hyperbolic regimes are demonstrated:: one localized around a phonon absorption in the mid-infrared spectral region, and the other extending into the visible range. Both hyperbolic regimes show exceptional properties including low dissipation and high hyperbolic quality factors. These results pave the way for innovative applications of delafossite layered metals in subwavelength photonics, imaging, and sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Linking spout fluidization hydrodynamics to pyrolytic carbon deposition characteristics in a fluidized bed chemical vapor deposition reactor

Spout fluidized bed chemical vapor deposition (SFB-CVD) is the dominant method for producing pyrolytic carbon (PyC) coatings on tristructural-isotropic (TRISO) fuel particles, yet the relationship between gas injector design, fluidization hydrodynamics, and resulting coating quality remains poorly quantified. Here, in this work, three spout fluidized bed (SFB) nozzle geometries were designed and fabricated to empirically investigate how injector-driven changes in particle circulation influence PyC deposition. The geometries were first evaluated in a room temperature fluidization apparatus using time-resolved particle image velocimetry, which highlighted distinct differences in particle velocity fields, circulation pathways, and overall fluidization quality. Graphite versions of each injector geometry were subsequently implemented in a laboratory-scale SFB-CVD reactor to deposit PyC onto surrogate fuel kernels under similar conditions. Post-deposition characterization included particle morphology, coating thickness, porosity distribution, optical anisotropy, and microindentation mechanical testing. Overall, the results show clear differences in coating microstructure as a function of changing injector geometry, despite mechanical testing indicating comparable elastic modulus values across all coatings. This study provides one of the first fully experimental, quantitative mappings between SFB nozzle geometry, fluidization hydrodynamics, and resulting PyC coating structure. The framework established here supports rational injector design and offers a pathway toward improved coating control in future pilot- and production-scale TRISO fuel fabrication systems.

Coated particle fuel↗
DOE OSTI2026

Ultrafast One-Dimensional Peierls-Distortion Dynamics in 1⁢T′−Re⁢S 2 Revealed by 4D Electron Microscopy

Rhenium disulfide (ReS 2 ), a prototypical 2D semiconductor with an anisotropic 1⁢T′ structure due to the pronounced Peierls distortion, has demonstrated great potential for polarization-dependent optoelectronics and photonics. Here, we report an ultrafast phase transition occurring within 1 ps, accompanied by a one-dimensional Peierls-distortion relaxation in 1⁢T′−ReS 2 revealed with combined 4D electron microscopy and time-dependent density functional theory calculations. Upon femtosecond laser pulse excitation, the Re-Re dimerization morphology rapidly transforms from a diamond cluster to zigzag chains and persists for several nanoseconds. Here, this ultrafast Peierls-distortion relaxation is further verified by transient changes in optical anisotropy via polarization-dependent transient absorption spectroscopy. Time-dependent density functional theory calculations attribute this novel phase transition to strong correlation between Peierls distortion and impulsive photoexcited carrier doping, predicting a transient band-gap collapse. This Letter opens up an exciting avenue for ultrafast control of Peierls-distortion-induced anisotropy and the metal-insulator transition in 1⁢T′−ReS 2 .

1T’-ReS2↗