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

Förster Resonance Energy Transfer and Enhanced Emission in Cs 4 PbBr 6 Nanocrystals Encapsulated in Silicon Nano-Sheets for Perovskite Light Emitting Diode Applications

Encapsulating Cs 4 PbBr 6 quantum dots in silicon nano-sheets not only stabilizes the halide perovskite, but also takes advantage of the nano-sheet for a compatible integration with the traditional silicon semiconductor. Here, we report the preparation of un-passivated Cs 4 PbBr 6 ellipsoidal nanocrystals and pseudo-spherical quantum dots in silicon nano-sheets and their enhanced photoluminescence (PL). For a sample with low concentrations of quantum dots in silicon nano-sheets, the emission from Cs 4 PbBr 6 pseudo-spherical quantum dots is quenched and is dominated with Pb 2+ ion/silicene emission, which is very stable during the whole measurement period. For a high concentration of Cs 4 PbBr 6 ellipsoidal nanocrystals in silicon nano-sheets, we have observed Förster resonance energy transfer with up to 87% efficiency through the oscillation of two PL peaks when UV excitation switches between on and off, using recorded video and PL lifetime measurements. In an area of a non-uniform sample containing both ellipsoidal nanocrystals and pseudo-spherical quantum dots, where Pb 2+ ion/silicene emissions, broadband emissions from quantum dots, and bandgap edge emissions (515 nm) appear, the 515 nm peak intensity increases five times over 30 min of UV excitation, probably due to a photon recycling effect. This irradiated sample has been stable for one year of ambient storage. Cs 4 PbBr 6 quantum dots encapsulated in silicon nano-sheets can lead to applications of halide perovskite light emitting diodes (PeLEDs) and integration with traditional semiconductor materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(FeSb)2 by Materials Project

Cs(FeSb)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Cs1+ and eight equivalent Sb3- atoms to form a mixture of distorted corner and face-sharing CsCs4Sb8 cuboctahedra. There are two shorter (3.68 Å) and two longer (3.70 Å) Cs–Cs bond lengths. All Cs–Sb bond lengths are 3.87 Å. Fe+2.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Fe–Sb bond lengths are 2.62 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(BH)3 by Materials Project

Cs(BH)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent H atoms to form a mixture of corner and face-sharing CsH12 cuboctahedra. All Cs–H bond lengths are 3.44 Å. B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a single-bond geometry to four equivalent Cs and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(BH)6 by Materials Project

Cs(BH)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. Cs is bonded in a distorted q6 geometry to twelve equivalent H atoms. All Cs–H bond lengths are 3.18 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a single-bond geometry to two equivalent Cs and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(CO)2 by Materials Project

Cs(CO)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.62 Å. C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. O is bonded in a distorted single-bond geometry to four equivalent Cs and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(MoS)3 by Materials Project

Cs(MoS)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine equivalent S atoms. There are three shorter (3.64 Å) and six longer (3.78 Å) Cs–S bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. S is bonded in a 7-coordinate geometry to three equivalent Cs and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(AsRh)2 by Materials Project

Cs(RhAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent As atoms. All Cs–As bond lengths are 3.73 Å. Rh is bonded to four equivalent As atoms to form a mixture of corner and edge-sharing RhAs4 tetrahedra. All Rh–As bond lengths are 2.45 Å. As is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(TeO3)2 by Materials Project

Cs(TeO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with twelve equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–O bond lengths are 3.24 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. All Te–O bond lengths are 2.00 Å. O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(AsIr)2 by Materials Project

Cs(IrAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent As atoms. All Cs–As bond lengths are 3.71 Å. Ir is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing IrAs4 tetrahedra. All Ir–As bond lengths are 2.47 Å. As is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(PIr)2 by Materials Project

Cs(IrP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent P atoms. All Cs–P bond lengths are 3.67 Å. Ir is bonded to four equivalent P atoms to form a mixture of distorted corner and edge-sharing IrP4 tetrahedra. All Ir–P bond lengths are 2.36 Å. P is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

U-Pu and Ba-Cs isotopic measurements on Trinitite by laser ablation sampling on the Neoma MC-ICP-MS

In this study we present the results of combined U-Pu and Ba-Cs isotope measurements obtained by laser ablation (LA) sampling of two glassy debris fragments (‘Trinitite’) from the world's first atomic bomb detonation conducted in New Mexico on July 16, 1945. Our primary goal in conducting these measurements was to understand whether examination of the U-Pu and Ba-Cs systematics by direct sampling (e.g. without any chemical separation or purification prior to isotope ratio measurement) could yield meaningful information that would differentiate the Trinitite fragments from glassy material lacking a nuclear fission signature. These measurements were conducted on a ThermoFisher Scientific Neoma multi collector – inductively coupled plasma – mass spectrometer (MC-ICP-MS), which is a relatively new MC-ICP-MS platform, so we also examine the behavior of these isotope systems in standards sampled in solution and via LA. Unsurprisingly, the measurements made on purified solutions of the U, Pu, and Ba isotopic standards produce high precision isotope ratios. Furthermore, this extends to the U-Pu measurements made by LA sampling, with the expected degradation in precision and accuracy related to matrix effects and signal intensity fluctuation. However, the Ba-Cs data acquired by LA is of low precision across all of the matrices examined and bears evidence of complex mass fractionation that will require further investigation to resolve. In total, our results indicate that the observed U-Pu isotope data are of sufficient quality to accurately constrain the U and Pu isotopic composition of glass containing sub-ppm levels of these elements which in turn could be used to differentiate glass containing anthropogenic fission products from natural glass whereas the Ba-Cs LA data cannot be used for this purpose until further methodological refinement is performed.

Ba-Cs↗
DOE OSTI2026

Uptake and Binding of At‐211 Into K‐ and Cs‐Derivatives of Alpha‐Zirconium Phosphate Nanoplatelets for Use as a Targeted Alpha Therapy Delivery Platform

The ion exchange behavior of K- and Cs-derivatives of α-zirconium phosphate, A-ZrP, with the targeted alpha therapy (TAT) radionuclide 211 At, as At + and AtO + , has been investigated. The K-ZrP shows strong affinity for both At+ and AtO + , ≥99% uptake. The affinity to Cs-ZrP was less pronounced, 87%–94% uptake, favoring At + . The binding strength was tested against several leaching solutions, including carbonate, phosphate buffered saline (PBS), 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) buffers, and ethylenediaminetetraacetic acid (EDTA) solutions at various concentrations (0.1–10 mM). K-ZrP retained 211 At in all buffer and EDTA solutions up to 1 mM (<0.5% leaching). The Cs-ZrP showed no leaching of At + , while AtO + leached (1%–3%) in the carbonate and HEPES buffers, along with all of the EDTA solutions, with complete retention only in the PBS buffer. In all cases, when the EDTA concentration reached 10 mM, 211 At leaching was observed. Once incorporated into the ZrP nanoplatelets, significant shielding of the α-particles was observed, not only attenuating the intensity of the emission but also reducing the energy of the α-particles themselves exiting the nanoplatelets. These properties provide the basis for K-ZrP, and to a lesser extent, Cs-ZrP to be further considered as potentially promising candidates for a delivery mechanism of 211 At for application in TAT.

astatine-211↗
DOE OSTI2021

Perovskite-Derived Cs 2 SnCl 6 –Silica Composites as Advanced Waste Forms for Chloride Salt Wastes

Advanced materials and processes are required to separate halides and fission products from complex salt waste streams associated with the chemical reprocessing of used nuclear fuels and molten salt reactor technologies for immobilization into chemically durable waste forms. Here, in this work, we explore an innovative concept using metal-halide perovskites as advanced host phases to incorporate Cs and Cl with very high waste loadings. Wet chemistry-synthesized Cs 2 SnCl 6 powders from CsCl salt solutions are successfully encapsulated into a silica matrix to form a composite using low-temperature spark plasma sintering with tunable Cs and Cl loadings up to 31 wt.% and 26 wt.%, respectively. Chemical durability testing of the composite waste forms by semi-dynamic leaching experiments demonstrates that incongruent leaching mechanism dominated. The metal-halide perovskite-silica composite waste forms display exceptional chemical durability with the long-term release rates of Cs and Cl comparable to or outperforming the state-of-the-art waste form materials but with significantly higher waste loadings. The scalable synthesis of the metal-halide perovskite from wet-chemistry processes opens up new opportunities in designing perovskite-glass composite waste forms for salt wastes with very high waste loadings and exceptional chemical durability for the sustainable development of advanced fuel cycles and next-generation reactor technologies.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Lattice Dynamics and Optoelectronic Properties of Vacancy-Ordered Double Perovskite Cs 2 TeX 6 (X = Cl – , Br – , I – ) Single Crystals

The soft, dynamic lattice of inorganic lead halide perovskite CsPbX 3 (X = Cl ⁻ , Br ⁻ , I ⁻ ) leads to the emergence of many interesting photophysical and optoelectronic phenomena. However, probing their lattice dynamics with vibrational spectroscopy remains challenging. The influence of the fundamental octahedral building block in the perovskite lattice can be better resolved in zero-dimensional (0D) vacancy-ordered double perovskites of form A 2 BX 6 . Here we study Cs 2 TeX 6 (X = Cl ⁻ , Br ⁻ , I ⁻ ) single crystals to yield detailed insight into the fundamental octahedral building block and to explore the effect that its isolation in the crystal structure has on structural and electronic properties. The isolated [TeX 6 ] 2- octahedral units serve as the vibrational, absorbing, and emitting centers within the crystal. Serving as the vibrational centers, the isolated octahedra inform the likelihood of a random distribution of 10 octahedral symmetries within the mixed-halide spaces, as well as the presence of strong exciton-phonon coupling and anharmonic lattice dynamics. Serving as the absorbing and emitting centers, the isolated octahedra exhibit compositionally tunable absorption (1.50-3.15 eV) and emission (1.31-2.11 eV) energies. Due to greater molecular orbital overlap between neighboring octahedra with increasing halide anion size, there is a transition from a more molecule-like electronic structure in Cs 2 TeCl 6 and Cs 2 TeBr 6 -as expected from the effective 0D nature of these single crystals-to a dispersive electronic structure in Cs 2 TeI 6 , typical of three-dimensional (3D) bulk single crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Electron–Ion Covariance Reveals Geometry-Resolved Inner-Shell Spectra in CS 2 Photodissociation

The chemical shifts of inner-shell atomic orbitals are highly sensitive to chemical bonding and molecular structure. In evolving systems, however, the spectra of distinct molecular species and geometries overlap, obscuring the underlying chemical dynamics. Here we demonstrate the use of electron–ion covariance analysis to combine the structural sensitivity of Coulomb explosion imaging with inner-shell spectroscopy, yielding geometry-specific spectra of transient and product species. We apply this approach to the excited state dynamics of CS 2 probed by ionization above the S 2p edge. Electron–ion covariance with time- and momentum-selected S + and S 2+ ions isolates distinct S 2p photoelectron spectra for ground-state CS 2 , bent photoexcited CS 2 , the CS photoproduct, and bare atomic sulfur ─ species whose spectra overlap strongly in the channel-averaged measurement. Clear chemical shifts are observed in the covariance photoelectron spectrum for each of these species, all of which are consistent with high-level calculations. Here, by extracting the atomic S contribution to the photoelectron spectrum in a finely time-resolved manner we can disentangle this contribution to the overall time-resolved photoelectron spectrum as the photodissociation proceeds. These results demonstrate the promise of electron–ion covariance as a general approach to geometry-resolved inner-shell spectroscopy, opening a route to tracking structural evolution through chemical shifts in complex photoexcited molecules.

Ionization↗
DOE OSTI2024

Local A-Site Phase Segregation Leads to Cs-Rich Regions Showing Accelerated Photodegradation in Mixed-Cation Perovskite Semiconductor Films

We use hyperspectral photoluminescence microscopy to study compositional heterogeneity and its influence on the stability of mixed-cation (formamindinium (FA) and cesium) FA 1-x Cs x Pb(I 0.9 Br 0.1 ) 3 lead halide perovskites with different Cs contents. We observe substantial microscale heterogeneity in the photoluminescence. By correlating photoluminescence maps with time-of-flight secondary ion mass spectrometry (ToF-SIMS) imaging, we show that the redder-photoluminescence regions of the perovskite film are associated with Cs-rich compositions. X-ray diffraction measurement and confocal Raman spectroscopy provide evidence for the presence of d-phase CsPbI x Br 3-x in these regions. Photo-aging tests show that these Cs-rich clusters undergo faster photoluminescence decay than the rest of the film. These observations highlight the importance of local heterogeneities and their influence on the stability of halide perovskite semiconductors being studied for optoelectronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Is Cs 2 TiBr 6 a promising Pb-free perovskite for solar energy applications?

In a quest for Pb-free perovskites suitable for solar energy applications, Cs 2 TiBr 6 has recently been reported as a promising compound, with appropriate optical and electrical properties as well as high stability under environmental stresses. In this study, we pursue investigation on this compound, demonstrating phase pure Cs 2 TiBr 6 powder formation using solution synthesis and providing complementary experimental characterization and theoretical calculations. An experimental absorption onset of around 2.0 eV is extracted and a weak broad photoluminescence is measured. Density functional theory calculations predict an indirect bandgap, parity-forbidden for both the direct and indirect transitions, which explains the weak and Stokes shifted luminescence. Additionally, we highlight the strong instability of Cs 2 TiBr 6 powder in ambient atmosphere. Therefore, our experimental results supported by theoretical calculations differ from previous results and raise doubts on the suitability of Cs 2 TiBr 6 in its pristine form for solar energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Operation of Cs–Sb–O activated GaAs in a high voltage DC electron gun at high average current

Negative Electron Affinity (NEA) activated GaAs photocathodes are the most popular option for generating a high current (>1 mA) spin-polarized electron beam. Despite its popularity, a short operational lifetime is the main drawback of this material. Recent works have shown that the lifetime can be improved by using a robust Cs–Sb–O NEA layer with minimal adverse effects. In this work, we operate GaAs photocathodes with this new activation method in a high voltage environment to extract a high current. We demonstrate that improved chemical resistance of Cs–Sb–O activated GaAs photocathodes allowed them to survive a day-long transport process from a separate vacuum system using a vacuum suitcase. During beam running, we observed spectral dependence on lifetime improvement. In particular, we saw a 45% increase in the lifetime at 780 nm on average for Cs–Sb–O activated GaAs compared to Cs–O activated GaAs.

47 OTHER INSTRUMENTATION↗