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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Intuitive study on the effect of support morphology over Cs-Ru/CeO 2 catalyst for microwave-initiated ammonia synthesis

Microwave-initiated ammonia synthesis is a potential candidate to the current Haber-Bosch process that can operate from stranded renewable energy source. Our previous studies indicated Cs-Ru/CeO 2 is a promising catalyst for microwave-assisted ammonia synthesis and the morphology of CeO 2 significantly affects the catalytic performance. In this paper, CeO 2 support with distinct morphologies nanorod, nanoparticle, and microstructure, is studied comprehensively at ambient pressure and low temperature under microwave irradiation. Moreover, CeO 2 nanorods of various sizes were synthesized at different timing (24, 36, and 48 h). Nanorods synthesized at 36 h exhibited superior activity associated to high dispersion and small Ru particle size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Radar Observations of Asteroid 7822 (1991 CS)

We report Doppler-only (cw) radar observations of 1991 CS obtained at Goldstone at a transmitter frequency of 8510 MHz (3.5 cm) on 1996 August 26, 27, 28, and 29.

Asteroids radar 1991 CS asteroid 7822↗
DOE OSTI2021

Composition-Dependent Photoluminescence Properties and Anti-Counterfeiting Applications of A 2 AgX 3 (A = Rb, Cs; X = Cl, Br, I)

Copper(I) halides are emerging as attractive alternatives to lead halide perovskites for optical and electronic applications. However, blue-emitting all-inorganic copper(I) halides suffer from poor stability and lack of tunability of their photoluminescence (PL) properties. In this work, the preparation of silver(I) halides A 2 AgX 3 (A = Rb, Cs; X = Cl, Br, I) through solid-state synthesis is reported. In contrast to the Cu(I) analogs, A 2 AgX 3 are broad-band emitters sensitive to A and X site substitutions. First-principle calculations show that defect-bound excitons are responsible for the observed main PL peaks in Rb 2 AgX 3 and that self-trapped excitons (STEs) contribute to a minor PL peak in Rb 2 AgBr 3 . This is in sharp contrast to Rb 2 CuX 3 , in which the PL is dominated by the emission by STEs. Moreover, the replacement of Cu(I) with Ag(I) in A 2 AgX 3 significantly improves photostability and stability in the air under ambient conditions, which enables their consideration for practical applications. Thus, luminescent inks based on A 2 AgX 3 are prepared and successfully used in anti-counterfeiting applications. The excellent light emission properties, significantly improved stability, simple preparation method, and tunable light emission properties demonstrated by A 2 AgX 3 suggest that silver(I) halides may be attractive alternatives to toxic lead halide perovskites and unstable copper(I) halides for optical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Superconductivity in the 2-Dimensional Homologous Series AM m Bi 3 Q 5+ m ( m =1, 2) (A=Rb, Cs; M=Pb, Sn; Q=Se, Te)

Here, superconductivity in the two-dimensional AM m Bi 3 Q 5+ m family of semimetals is reported. The AMBi 3 Te 6 ( m =1) and AM 2 Bi 3 Te 7 ( m =2) members of the homologous series with A=Rb, Cs and M=Pb, Sn undergo a bulk superconducting transition ranging from 2.7 to 1.4 K depending on the composition. The estimated superconducting volume fraction is about 90 %. Superconducting phase diagrams as a function of chemical pressure are constructed for the solid solution products of each member of the homologous series, AMBi 3-x Sb x Te 6-y Se y and AM 2 Bi 3-x Sb x Te 7-y Se y (0≤x≤3 or 0≤y≤2). The structural flexibility of the ternary AM m M' 3 Te 5+m semiconducting homology to form isostructural analogues with a variety of metals, M=Pb, Sn; M'=Bi, Sb, gives access to a large number of electronic configurations and superconductivity due to chemical pressure effects.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure, Morphology, and Photovoltaic Implications of Halide Alloying in Lead-Free Cs 3 Sb 2 Cl x I 9-x 2D-Layered Perovskites

Compositional tuning has been a major driving force behind the excellent optoelectronic properties observed in typical Pb-based perovskites. For lead-free perovskite derivatives, a challenge to understanding the connection between compositional tuning and intrinsic optoelectronic properties, hence a barrier towards boosting their performance, comes from the fact that multiple crystalline substructures can form based on composition, film processing, or both. Especially with lower dimensional (0D, 1D, 2D) substructures, the particular polymorph present in the film can be a greater determinant of optoelectronic properties than the composition itself. Herein, we report a simple method to alloy the halide site in all-inorganic lead-free Cs 3 Sb 2 I 9 films while maintaining a consistent 2D-layered substructure, as a means to independently study the photovoltaic implications of halide substitution. We use a broad suite of spectroscopy and device measurements to identify an optimal stoichiometric substitution of chloride for iodide (~ 8 mol%, measured) that balances both intrinsic and bulk optoelectronic properties to achieve a top power conversion efficiency of 2.2%. This work underscores the importance of controlling substructure while investigating the impacts of compositional tuning for the development of lead-free perovskites, and more broadly validates the approach towards realizing lead-free alternative perovskite solar technologies.

14 SOLAR ENERGY↗
DOE OSTI2018

Electronic Properties and Fermi Surface for New Layered High-Temperature Superconductors CaAFe{sub 4}As{sub 4} (A = K, Rb, and Cs): FLAPW-GGA Calculations

Recently, new FeAs-based high-temperature superconductors CaAFe{sub 4}As{sub 4} (A = K, Rb, and Cs) with a layered tetragonal crystal structure were synthesized (T{sub C} ∼ 30 K). In this letter, we report for the first time the band structures, Fermi surface topology, total and partial densities of electronic states, and interatomic interactions for CaAFe{sub 4}As{sub 4} as estimated by means of the first-principle FLAPW-GGA calculations. The obtained data for CaAFe{sub 4}As{sub 4} phases are analyzed in comparison with each other and with other related FeAs systems. The interatomic bonding picture can be represented as a highly anisotropic mixture of metallic, covalent, and ionic contributions, which are realized inside Fe{sub 4}As{sub 4}-layered blocks and between these blocks and Ca, A atomic sheets. The Fermi surfaces of these systems have a multisheet character and are compiled of a large number of cylinders at the edges and in the central part of the Brillouin zone. It is established that the high-temperature superconductivity in CaAFe{sub 4}As{sub 4} compounds as in other related systems correlates well with such structure parameters as bond angles and anion height.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electronic Structures of Newly Discovered Quasi-One-Dimensional Superconductors A{sub 2}Mo{sub 3}As{sub 3} (A=K,Rb,Cs)

Electronic structures of the newly discovered quasi-one-dimensional superconductors A{sub 2}Mo{sub 3}As{sub 3} (A=K, Rb and Cs) are studied through first-principles calculations. We find that the bond lengths within the [Mo{sub 6}As{sub 6}]{sup 4−} chains are robust against the replacement of alkali cations, leading to quite similar electronic structures among the three members. Three bands cross the Fermi level and form two quasi-one-dimensional Fermi surfaces as well as one three dimensional component. The obtained density of states near the Fermi level show great Mo-4d orbitals character, in particular the d{sub z{sup 2}}, d{sub xy} and d{sub x{sup 2}−y{sup 2}} orbitals. Our calculations show that A{sub 2}Mo{sub 3}As{sub 3} share great similarity in electron properties with extensively studied A{sub 2}Cr{sub 3}As{sub 3}, indicating that A{sub 2}Mo{sub 3}As{sub 3} are probably another family of unconventional quasi-one-dimensional superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Optoelectronic properties of germanium iodide perovskites AGeI{sub 3} (A = K, Rb and Cs): first principles investigations

In this paper, we have investigated the structural, optoelectronic and elastic properties of AGeI{sub 3} (A = K, Rb and Cs) using the density functional theory with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke–Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material. The results show that the band structure of the perovskites AGeI{sub 3} (have a semiconductor behavior with direct band gap at R–R direction, the gap energy values calculated with mBJ-GGA, for each compound as following: 0.58, 0.63, and 0.71 eV, respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity, conductivity and absorption coefficient are investigated. As results, these compounds are competent candidates photovoltaic application like light harvester.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Reactions of cyclohexene-annulated 3а,6а-diaza-1,4-diphosphapentalene with sulfur, selenium, and CS{sub 2}: structural features of zwitterionic products

The reactions of b- and f-face cyclohexene-annulated 3a,6a-diaza-1,4-diphosphapentalene (CADDP) with elemental sulfur and selenium result in the addition of two chalcogen atoms to one phosphorus atom of CADDP. A specific feature of these structures is that the diazadiphosphapentalene skeleton retains planar geometry, with a significant elongation of the N—P bond. These compounds are zwitterions, as evidenced by their electronic structures, with considerable delocalization of the negative charge in the PS{sub 2} (PSe{sub 2}) moieties and of the positive charge in the diazaphosphole ring. The reaction of CADDP with carbon disulfide is a more complicated process accompanied by the decomposition of the CS{sub 2} molecule to form a molecule containing three structurally different CADDP moieties, one of which is a stabilized carbene complex.

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

Observations regarding inclusions in the growth of $\mathrm{Cs}$ 2 $\mathrm{HfCl}$ 6 single crystal scintillators

Cs 2 HfCl 6 (CHC) is a promising high density, high-Z, non-hygroscopic, and high energy resolution scintillator. In CHC, many crystals have CsCl inclusions that form during growth. In this paper, we investigate how material synthesis, growth rate, and thermal gradient affect the formation of CsCl inclusions and their effect on scintillation performance. First, precursor material was made through a methanol synthesis process both with and without hydrochlorination. Next, five crystals were grown using Bridgman method, at growth rates of 1 or 0.5 mm/h, and thermal gradients of 21 °C or 34 °C per millimeter. The best overall performance was observed in a 22 mm diameter crystal produced using hydrochlorination which was grown at 1 mm/h in a thermal gradient of 34 °C per millimeter. It had a light yield of 36,000 photons/MeV and an energy resolution of 4.0% at 662 keV. Finally, we have also shown that poorer scintillation performance in the lower quality crystals is most likely due to reduced light collection caused by a higher concentration of inclusions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Cs{sub 7}Sm{sub 11}[TeO{sub 3}]{sub 12}Cl{sub 16} and Rb{sub 7}Nd{sub 11}[TeO{sub 3}]{sub 12}Br{sub 16}, the new tellurite halides of the tetragonal Rb{sub 6}LiNd{sub 11}[SeO{sub 3}]{sub 12}Cl{sub 16} structure type

Two new rare-earth – alkali – tellurium oxide halides were synthesized by a salt flux technique and characterized by single-crystal X-ray diffraction. The structures of the new compounds Cs{sub 7}Sm{sub 11}[TeO{sub 3}]{sub 12}Cl{sub 16} (I) and Rb{sub 7}Nd{sub 11}[TeO{sub 3}]{sub 12}Br{sub 16} (II) (both tetragonal, space group I4/mcm) correspond to the sequence of [MLn{sub 11}(TeO{sub 3}){sub 12}] and [M{sub 6}X{sub 16}] layers and bear very strong similarities to those of known selenite analogs. We discuss the trends in similarities and differences in compositions and structural details between the Se and Te compounds; more members of the family are predicted. - Graphical abstract: Two new rare-earth – alkali – tellurium oxide halides were predicted and synthesized. - Highlights: • Two new rare-earth – alkali – tellurium oxide halides were synthesized. • They adopt slab structure of rare earth-tellurium-oxygen and CsCl-like slabs. • The Br-based CsCl-like slabs have been observed first in this layered family.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Two noncentrosymmetric polyphosphates featuring infinite one-dimensional (PO{sub 3}){sub ∞} chain, LiMP{sub 2}O{sub 6} (M = Rb, Cs): Synthesis, structure and optical properties

Highlights: • The crystal structure of two noncentrosymmetric LiMP{sub 2}O{sub 6} (M = Rb, Cs) is described in detail. • The linear and nonlinear optical properties for them were characterized firstly. • Band structures and density of states for them have been calculated firstly. - Abstract: Two noncentrosymmetric polyphosphates, namely LiCsP{sub 2}O{sub 6} and LiRbP{sub 2}O{sub 6} have been synthesized from the high temperature solution. The structural analysis suggests that both of them crystallize in orthorhombic space group Fdd2 (No.43), with lattice parameters: a = 18.517(4) Å, b = 19.037(4) Å, c = 13.011(3) Å, and Z = 32 for LiRbP{sub 2}O{sub 6,} while a = 19.009(13) Å, b = 19.402(13) Å, c = 13.180(9) Å, and Z = 32 for LiCsP{sub 2}O{sub 6}. In the structure, the PO{sub 4} polyhedra are connected through corner-sharing to form 1D infinite (PO{sub 3}) {sub ∞} chains stretching along the c axis, which are further linked by the LiO{sub 4} polyhedra to construct a 3D framework with two types of tunnels. And the Rb/Cs atoms are filled in or around the periphery of the tunnels to keep the charge equilibrium. The IR spectra verify their structural validity. In addition, other characterizations including the UV−vis−NIR diffuse reflectance spectra, as well as first-principles theoretical studies have been performed on the two compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The 12-layer trimer-based hexagonal perovskite Cs 4 Ca 0.7 Mn 3.3 Cl 12

Here, we describe the crystal structure and basic magnetic properties of Cs 4 Ca 0.7 Mn 3.3 Cl 12 , a previously unreported twelve layer (12L-) hexagonal (R-3m) chloride perovskite. Its crystal structure features face sharing MnCl 6 octahedra that form Mn 3 Cl 12 trimers. The trimers, which form a triangular array, are separated by corner sharing to layers of disordered single Ca(Mn)Cl 6 octahedra. The decreased intratrimer Mn–Mn distance yields stronger magnetic coupling within trimers than between trimers. The dominant magnetic interactions are antiferromagnetic (θ CW = –105 K), the effective magnetic moment per Mn 2+ is 6.5 μ B , and potential signatures of magnetic frustration are observed. Behavior consistent with short- and long-range magnetic order is exhibited at approximately 37 and 0.7 K, respectively.

12L-hexagonal perovskite↗
DOE OSTI2021

Colloidal synthesis and charge carrier dynamics of Cs 4 Cd 1-x Cu x Sb 2 Cl 12 (0 ≤ x ≤ 1) layered double perovskite nanocrystals

The toxicity and instability of lead-based metal halide perovskites are the two main obstacles that prevent perovskite materials from implementation in applications. Recently, layered double perovskites (LDPs) emerge as a new family of perovskite materials which provide a new route to solve these problems by lead-component replacement and reduction of crystal structure dimensionality. However, LDP nanocrystals (NCs) have been rarely studied, limiting the further property exploration and application realization. In this work, we report the colloidal synthesis of a series of Cs 4 Cd 1-x Cu x Sb 2 Cl 12 (0 ≤ x ≤ 1) LDP NCs by tuning the stoichiometry of metal precursors. The composition-structure-property relationships of the resulting LDP NCs are studied through materials characterizations, density functional theory calculations, and transient-absorption spectroscopy. In addition, we demonstrate that high-performance high-speed photodetectors can be fabricated using the colloidal LDP NCs through solution-processing. This work premises further expansion of such LDP-based materials for both fundamental studies and application integrations.

25 ENERGY STORAGE↗
DOE OSTI2025

Phonon lifetimes and mode softening in cubic Cs 2 AgBiBr 6

Metal halide perovskites (MHPs) have emerged as noteworthy candidates for photovoltaic applications in recent years. Their high power-conversion efficiency is largely attributed to the structure-function relationship, which is not well understood. In this study, we examine the low-frequency phonons of the double perovskite Cs 2 AgBiBr 6 using neutron inelastic scattering. We find that the acoustic phonon lifetimes decrease from 16 to 3 ps along Γ to X, which is indicative of significant anharmonicity that contributes to the ultralow thermal conductivity. Additionally, we observe a linear temperature dependence of the square of the zone-center soft optical phonon energy, which is consistent with a weakly first-order displacive cubic-tetragonal structural phase transition. These results provide a deeper understanding of the lattice dynamics and phase transitions in MHPs as well as the effects of anharmonicity by comparison with prototypical hybrid organic-inorganic MHPs, (CH 3 NH 3 ) PbX 3 (X = Br, I).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Pulse-shape discrimination and energy quenching of alpha particles in Cs 2 LiLaBr 6 :Ce 3+

Cs 2 LiLaBr 6 :Ce 3+ (CLLB) is an elpasolite scintillator that offers excellent linearity and gamma-ray energy resolution and sensitivity to thermal neutrons with the ability to perform pulse-shape discrimination (PSD) to distinguish gammas and neutrons. Our investigation of CLLB has indicated the presence of intrinsic radioactive alpha background that we have determined to be from actinium contamination of the lanthanum component. We measured the pulse shapes for gamma, thermal neutron, and alpha events and determined that PSD can be performed to separate the alpha background with a moderate figure of merit of 0.98. Here, we also measured the electron-equivalent-energy of the alpha particles in CLLB and simulated the intrinsic alpha background from 227 Ac to determine the quenching factor of the alphas.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Measuring the scintillation decay time for different energy deposited by γ-rays and neutrons in a Cs 2 LiYCl 6 :Ce 3+ detector

In nuclear safeguards and homeland security applications, it is greatly beneficial to simultaneously detect γ-rays, thermal neutrons, and fast neutrons using a single detector with reasonable pulse shape discrimination capability, energy resolution comparable with or even better than NaI(Tl) detectors, and high detection efficiency. Cs 2 LiYCl 6 :Ce 3+ detector (CLYC) scintillation detectors have been proven to be one promising candidate to meet these requirements. In this work, the decay time and fraction of each scintillation component for different energy deposition and incident particle type (γ-ray, thermal neutron, and fast neutron) were investigated based on fitting the PMT anode output with exponential functions. For γ-rays, four components were determined with ultrafast decay time of less than one nanosecond and slow time in the order of magnitude of microsecond. It was found that the dependence on the energy deposited by γ-rays of the fraction as well as the decay time of the three slow components was small. However, significant dependence was observed for the ultrafast component. Two or three components were determined for thermal neutrons and fast neutrons without observing a component with fast decay time. To verify the approach used it was first applied to scintillation pulses induced by γ-rays in a NaI(Tl) detector. We found the results were consistent with well-known data already published in the literature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Pulse shape discrimination of Cs 2 LiYCl 6 :Ce 3+ detectors at high count rate based on triangular and trapezoidal filters

Cs 2 LiYCl 6 :Ce 3+ (CLYC) detectors have demonstrated the capability to simultaneously detect γ-rays and thermal and fast neutrons with medium energy resolution, reasonable detection efficiency, and substantially high pulse shape discrimination performance. In this work, a disadvantage of CLYC detectors is the long scintillation decay times, which causes pulse pile-up at moderate input count rate. Pulse processing algorithms were developed based on triangular and trapezoidal filters to discriminate between neutrons and γ-rays at high count rate. The algorithms were first tested using low-rate data. They exhibit a pulse-shape discrimination performance comparable to that of the charge comparison method, at low rate. Then, they were evaluated at high count rate. Neutrons and γ-rays were adequately identified with high throughput at rates of up to 375 kcps. The algorithm developed using the triangular filter exhibits discrimination capability marginally higher than that of the trapezoidal filter based algorithm irrespective of low or high rate. The algorithms exhibit low computational complexity and are executable on an FPGA in real-time. Finally, they are also suitable for application to other radiation detectors whose pulses are piled-up at high rate owing to long scintillation decay times.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗