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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Determining processing behaviour of pure Cu in laser powder bed fusion using direct micro-calorimetry

We report copper is challenging to process by laser powder bed fusion (LPBF) given its high reflectivity at common infrared laser diode wavelengths and high thermal conductivity. Successful deposition of copper in a predictable and repeatable fashion relies on understanding the development of the keyhole melting regime, as well as heating, melting, boiling and vapour formation behaviour when interacting with a laser beam within an LPBF environment. In this study, in situ optical absorptivity measurements are used to clarify the complex physics of the laser material interaction. Absorptivity of laser energy is measured using direct micro-calorimetry and compared to melt pool depth in correlation to processing parameters. The measured absorptivity for a 100 μm layer thickness of powder was found to be approximately four times higher than that of the bare polished discs. It was also shown that high laser power above 500 W and scan speed up to 150 mm/s are appropriate for effective melting of the powder layer, with these parameters overcoming the threshold required to achieve keyhole melting. This is explained by multiple reflections withing the powder particles and the lower thermal conductivity of packed powder in comparison to bare discs. Melt pool formation was found to be highly unstable and an explosive behavior was observed when in the keyhole regime, caused by high fluctuations in absorptivity values. This work demonstrates calorimetry can be used to monitor melting behaviour in a real-time fashion during processing for this challenging to process material, thereby avoiding unnecessary parametric optimisation. In addition, the parametric window for optimum processing revealed here can inform future work.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of epitaxial strain on the optical properties of NaOsO 3

We study the electronic and optical properties of NaOsO 3 under epitaxial strain using first principles methods. Structural optimization shows important changes with strain in the structural parameters such as the Os O bond lengths and the octahedral rotation angles. The key change in the electronic structure is the band gap, which increases with compressive epitaxial strain and decreases with tensile strain. The computed optical absorption coefficient is more or less isotropic for the unstrained structure for light polarization along the three crystallographic directions, but for the strained structure, it is enhanced if the light polarization is along a compressed crystallographic direction due to strain. This is explained in terms of the admixture of Os ( p ) orbitals with the Os ( d ) states that form the valence and the conduction bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Enhancing the performance of the perovskite solar cells by modifying the SnO 2 electron transport layer

The tin oxide (SnO 2 ) electron transport layer (ETL) plays a vital role in the photo-conversion efficiency (PCE) and stability of organic-inorganic perovskite solar cells (PSCs). However, SnO 2 ETL-induced defects such as hydroxyl groups, oxygen vacancies, exposed Sn atoms, and dangling bonds hinder device performance. In this study, rubidium chloride (RbCl) has been used to modify the SnO 2 ETL. Perovskite film formed on the RbCl-modified SnO 2 ETL exhibits improved crystallinity with enlarged grain size and reduced grain boundaries and enhanced optical absorption. Further, the Hall-effect measurements indicate the improved carrier mobility, and the dark J-V curve shows the increment of electrical conductivity for the RbCl-modified SnO 2 ETL. X-ray photoelectron spectroscopy (XPS) results demonstrate the surface defects passivation of the perovskite layer by modifying the SnO 2 ETL. A champion PCE of 19.35% has been achieved for the RbCl-modified SnO 2 ETL-based devices with improved stability, while the control devices with unmodified SnO 2 ETL show a PCE of 17.18%.

14 SOLAR ENERGY↗
DOE OSTI2023

Kinetic study of the azo – Hydrazone photoinduced mechanism in complexes with a -Re(CO) 3 L 0/+ core by flash photolysis

The photoprocesses of three rhenium(I) tricarbonyl complexes, fac-Re(NN)(CO) 3 L 0/+ , bearing an azo/hydrazone ligand, NN, and L = Cl, Br or CH 3 CN as axial ligand, were studied by time-resolved spectroscopic techniques. Flash irradiation of deaerated solutions of the complexes in acetonitrile photogenerated intermediates with intense optical absorptions in the UV–vis spectral region of the hydrazone ligand. The decay of the intermediates photogenerated with the Cl, Br and CH 3 CN ligands in the axial position proceeds by three different mechanisms. For the fac-Re(NN)(CO) 3 Cl, a three-step mechanism involving isomerization, tautomerization and rotation accounts for the spectroscopic transformations. In contrast to the flash photolysis result, the continuous photolysis of the complex in acetonitrile does not show spectroscopic changes associated with the generation of a stable product, i.e., the complex exhibits a photoreversible behavior. The first step observed in the flash irradiation of fac-Re(NN)(CO) 3 Cl, is missing in the decay of the photogenerated intermediates with fac-Re(NN)(CO) 3 Br and fac-[Re(NN)(CO) 3 CH 3 CN] + . A possible reason for this absence is that the process is too fast for the time-response of the flash photolysis set-up. Time-resolved spectra and associated reaction rate data for the Re(I) complexes are communicated and discussed. Finally, DFT calculations support a plausible E → Z mechanism with thermal back-isomerization mediated by tautomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Photoluminescence of samarium-doped TiO{sub 2} nanotubes

Samarium (Sm)-modified TiO{sub 2} nanotubes (TNTs) were synthesized by low-temperature soft chemical processing. X-ray powder diffraction analyses of the synthesized Sm-doped and non-doped TNTs show a broad peak near 2{theta}=10{sup o}, which is typical of TNTs. The binding energy of Sm {sup 3}d{sub 5/2} for 10 mol% Sm-doped TNT (1088.3 eV) was chemically shifted from that of Sm{sub 2}O{sub 3} (1087.5 eV), showing that Sm existed in the TiO{sub 2} lattice. Sm-doped TNTs clearly exhibited red fluorescence, corresponding to the doped Sm{sup 3+} ion in the TNT lattice. The Sm-doped TNT excitation spectrum exhibited a broad curve, which was similar to the UV-vis optical absorption spectrum. Thus, it was considered that the photoluminescence emission of Sm{sup 3+}-doped TNT with UV-light irradiation was caused by the energy transfer from the TNT matrix via the band-to-band excitation of TiO{sub 2} to the Sm{sup 3+} ion. - Graphical Abstract: Samarium-doped TiO{sub 2} nanotubes (TNTs) having a nanotubular structure were synthesized by soft chemical route. It was revealed that the energy associated by the band-to-band excitation of TNT matrix transferred to the doped Sm{sup 3+} ions in the lattice, resulting in emission of strong and visible red fluorescence. Highlights: > Sm-doped TiO{sub 2} nanotubes synthesized by low-temperature soft chemical processing. > Sm{sup 3+} substitutes Ti{sup 4+} ions in the nanotube lattice. > Clear fluorescent emission due to the f-f transition at the Sm{sup 3+} in a crystal field environment. > Band-to-band excitation of TiO{sub 2} and followed energy transfer to Sm{sup 3+} causes the luminescence.

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

Structural and electronic evolution of Cr[subscript 2]O[subscript 3] on compression to 55 GPa

Synchrotron single-crystal x-ray diffraction experiments have been performed on corundum-type Cr{sub 2}O{sub 3} up to a pressure of 55 GPa in Ne and He pressure transmitting media. Diffraction experiments were complemented by measurements of optical absorption spectra with single crystal samples up to 60 GPa. Results of the diffraction data analysis rule out the earlier reported monoclinic distortion at 15-30 GPa, but indicate evidence of two discontinuous transitions of electronic or magnetic nature, most likely associated with a change in magnetic ordering and charge transfer. The compression mechanism established from single crystal refinements indicates much smaller distortion of the Cr{sup 3+} coordination environment than was previously assumed.

Dera, Przemyslaw↗
DOE OSTI2012

One-dimensional WO{sub 3} and its hydrate: One-step synthesis, structural and spectroscopic characterization

We report on a one-step hydrothermal growth of one-dimensional (1D) WO{sub 3} nanostructures, using urea as 1D growth-directing agent and a precursor free of metals other than tungsten. By decreasing the pH of the starting solution, the size of the nanostructures was reduced significantly, this development being accompanied by the realization of phase pure hexagonal WO{sub 3} nanorods (elimination of monoclinic impurity phase) and a red shift in optical absorption edge. Surface analyses indicated the presence of reduced tungsten species in the WO{sub 3} nanostructures, which increased two-fold in a hydrated WO{sub 3} phase obtained with further decrease in pH. We suggest that oxygen vacancies are responsible for this defect state in WO{sub 3}, while protons are responsible or contribute significantly to the same in the hydrated phase. - Graphical abstract: The figure illustrates the role of pH in morphological and absorption edge evolution of WO{sub 3} (hydrate) as well as the variation in the concentration of defect electrons between anhydrous and hydrated WO{sub 3}. Highlights: Black-Right-Pointing-Pointer WO{sub 3} nanorods prepared in a one step procedure. Black-Right-Pointing-Pointer HCl (aq) enables phase pure WO{sub 3} nanorods. Black-Right-Pointing-Pointer HCl (aq) induces significant reduction in dimension of and red shift in absorption edge of nanorods. Black-Right-Pointing-Pointer W{sup 5+} detected in hydrothermal WO{sub 3} phase, the concentration of which increases in the hydrated phase. Black-Right-Pointing-Pointer W{sup 5+} from the two phases due to different positive defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Exploration on anion ordering, optical properties and electronic structure in K{sub 3}WO{sub 3}F{sub 3} elpasolite

Room-temperature modification of potassium oxyfluorotungstate, G2-K{sub 3}WO{sub 3}F{sub 3}, has been prepared by low-temperature chemical route and single crystal growth. Wide optical transparency range of 0.3-9.4 {mu}m and forbidden band gap E{sub g}=4.32 eV have been obtained for G2-K{sub 3}WO{sub 3}F{sub 3} crystal. Meanwhile, its electronic structure has been calculated with the first-principles calculations. The good agreement between the theorectical and experimental results have been achieved. Furthermore, G2-K{sub 3}WO{sub 3}F{sub 3} is predicted to possess the relatively large nonlinear optical coefficients. - Graphical abstract: Using the cm-size K{sub 3}WO{sub 3}F{sub 3} crystal (left upper), the transmission spectrum (right upper) and XPS valence electronic states (left lower) were measured, agreed with the ab initio results (right lower). Highlights: Black-Right-Pointing-Pointer The cm-size G2-K{sub 3}WO{sub 3}F{sub 3} single crystals are obtained. Black-Right-Pointing-Pointer Optical absorption edge and transmission range are defined for G2-K{sub 3}WO{sub 3}F{sub 3} crystal. Black-Right-Pointing-Pointer Crystal structures of all known K{sub 3}WO{sub 3}F{sub 3} polymorph modifications are determined. Black-Right-Pointing-Pointer Experimental electronic structure is consistent with the first-principles result. Black-Right-Pointing-Pointer G2-K{sub 3}WO{sub 3}F{sub 3} is predicted as a crystal with large NLO coefficients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Color-control of the persistent luminescence of cadmium silicate doped with transition metals

The structural and optical characterization of cadmium silicate (CdSiO{sub 3}) doped with transition metals is reported. This crystalline system presents intrinsic luminescence and is usually studied as host matrix for rare earth ions. In this work, CdSiO{sub 3} was doped with Mn, Ni and Cr to produce multicolored luminescent materials. Single crystalline CdSiO{sub 3} was obtained via solid state synthesis at 1000 °C/8 h. The valence of the dopants inserted in the host matrix was determined via XANES as 3+ for Cr, 2+ for Ni and both 2+ and 3+ for Mn, according to XANES studies. The optical absorption spectra of the samples presented wide bands in the visible region that were associated with the internal transitions of the dopants. All the samples presented photoluminescent bands near 420 nm, 496 nm and 591 nm, with different relative intensities that yield characteristic luminescence colors ranging from blue to red. - Graphical abstract: Phosphorescence of cadmium silicate doped with transition metals: nature of defects and possible luminescent channels. Highlights: ► CdSiO{sub 3} was doped with Mn, Ni and Cr to produce multicolored phosphors. ► Valence of the dopants was determined as 3+ for Cr, 2+ for Ni and 2+ and 3+ for Mn. ► The presence of absorption bands in the visible region led to self-absorption. ► Self-absorption in some cases can decrease the light output. ► Luminescent channels were created and related to internal transitions of the dopants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Novel visible-light AgBr/Ag₃PO₄ hybrids photocatalysts with surface plasma resonance effects

Three kinds of AgBr/Ag₃PO₄ hybrids were synthesised via an anion-exchange precipitation method and characterised by XRD, XPS, SEM, EDS, and UV–vis. The results showed that AgBr/Ag₃PO₄ hybrids displayed much higher photocatalytic activities than single Ag₃PO₄ or AgBr under visible light (λ>420 nm), and ·OH and h⁺ were the major active species during the degradation process. Considering interstitial ions Agᵢ⁺ on lattice gap of AgBr are easy to become sliver particle, we deduced the possible photocatalytic mechanism could be ascribed to the synergistic effects of the appropriate valence band position of Ag₃PO₄ and AgBr, surface plasmon resonance effect of Ag⁰, reactive radical species Br⁰, and the Ag vacancy on the surface of catalysts. - Graphical abstract: The optical absorption and structural morphology of the as-prepared AgBr@Ag₃PO₄ photocatalyst using an anion-exchange precipitation method are conductive to the photocatalytic degradation of organics in water. Highlights: • Novel AgBr/Ag₃PO₄ hybrids are synthesised by a facile method. •AgBr/Ag₃PO₄ hybrids show excellent photocatalytic activities under visible light. • Interstitial ions are in favour of the formation of Ag particle. • Surface plasmon resonance effect plays a key factor for light absorption. • The photocatalytic mechanism for AgBr/Ag₃PO₄ hybrids is studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Bismuth alloying properties in GaAs nanowires

First-principles calculations have been performed to investigate the structural, electronic and optical properties of bismuth alloying in GaAs nanowires. A typical model of Ga{sub 31}As{sub 31} nanowires is introduced for its reasonable band gap. The band gap of GaAs{sub 1−x}Bi{sub x} shrinks clearly with the increasing Bi concentration and the band edge shifts when spin–orbit coupling (SOC) is considered. The insertion of Bi atom leads to hybridization of Ga/As/Bi p states which contributes a lot around Fermi level. Scissor effect is involved. The optical properties are presented, including dielectric function, optical absorption spectra and reflectivity, which are also varied with the increasing of Bi concentrations. - Graphical abstract: Top view of Bi-doped GaAs nanowires. Ga, As, and Bi atoms are denoted with grey, purple and red balls, respectively. Display Omitted - Highlights: • A typical model of Ga{sub 31}As{sub 31} nanowires is introduced for its reasonable band gap. • The band gap of GaAs{sub 1−x}Bi{sub x} shrinks clearly with the increasing Bi concentration. • The band edge shifts when spin–orbit coupling (SOC) is considered. • The insertion of Bi atom leads to hybridization of Ga/As/Bi p states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Hall mobility in tin iodide perovskite CH{sub 3}NH{sub 3}SnI{sub 3}: Evidence for a doped semiconductor

CH{sub 3}NH{sub 3}SnI{sub 3} is a metal halide perovskite that shows metallic conductivity over a wide temperature range, although ab initio calculations and optical absorption indicate that its band structure is consistent with that of an intrinsic semiconductor. Hall effect measurements of as-grown crystals give a hole concentration of about 9×10{sup 17} cm{sup −3} with rather high Hall mobility of about 200 cm{sup 2} V{sup −1} s{sup −1} at 250 K. Artificial hole doping enhances the electrical conductivity of the crystals without influencing mobility. These observations indicate that the electronic structure in stoichiometric CH{sub 3}NH{sub 3}SnI{sub 3} can be described as that of an intrinsic semiconductor with a wide valence band. This situation leads to metal-like conduction with even a trace amount of spontaneous hole doping in the as-grown crystal. - Graphical abstract: Hall effect measurements of as-grown CH{sub 3}NH{sub 3}SnI{sub 3} crystals give a hole concentration of about 9×10{sup 17} cm{sup −3}. Artificial hole doping enhances the electrical conductivity of the crystals without influencing mobility, indicating that the electronic structure of CH{sub 3}NH{sub 3}SnI{sub 3} can be described as that of an intrinsic semiconductor with a wide valence band. Display Omitted - Highlights: • Hole concentration in highly conducting CH{sub 3}NH{sub 3}SnI{sub 3} was determined. • Hall mobility was not affected by artificial hole doping. • The electronic structure can be described as that of an intrinsic semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Synthesis and structural characterisation of iron(II) and copper(II) diphosphates containing flattened metal oxotetrahedra

Single crystal and bulk polycrystalline forms of K{sub 2}MP{sub 2}O{sub 7} (M=Fe(II), Cu(II)) have been synthesised and their structures determined from single crystal X-ray diffraction data. Both compounds crystallize in the tetragonal system, space group P-42{sub 1}m. Their structures are formed from infinite sheets of linked oxopolyhedra of the stoichiometry [MP{sub 2}O{sub 7}]{sup 2−} with potassium cations situated between the layers. The MO{sub 4} tetrahedra share oxygen atoms with [P{sub 2}O{sub 7}]{sup 4−} diphosphate groups and the potassium ions have KO{sub 8} square prismatic geometry. In both compounds the M(II) centre has an unusual strongly flattened, tetrahedral coordination to oxygen, as a result of the Jahn–Teller (JT) effect for the high spin d{sup 6} Fe(II) and p-orbital mixing or a second order JT effect for d{sup 9} Cu(II) centres in four fold coordination. The uncommon transition metal ion environments found in these materials are reflected in their optical absorption spectra and magnetism data. - Graphical abstract: The structures of the tetragonal polymorphs of K{sub 2}MP{sub 2}O{sub 7}, M=Cu(II), Fe(II), consist of infinite sheets of stoichiometry [MP{sub 2}O{sub 7}]{sup 2−}, formed from linked pyrophosphate groups and MO{sub 4} tetrahedra, separated by potassium ions. In both compounds the unusual tetrahedral coordination of the M(II) centre is strongly flattened as a result of Jahn–Teller (JT) effects for high spin, d{sup 6} Fe(II) and p-orbital mixing and second-order JT effects for d{sup 9} Cu(II). Display Omitted - Highlights: • Tetrahedral copper and iron(II) coordinated by oxygen. • New layered phosphate structure. • Jahn–Teller and d{sup 10} distorted coordinations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

One-pot solvothermal synthesis of dual-phase titanate/titania Nanoparticles and their adsorption and photocatalytic Performances

Dual phase titanate/titania nanoparticles undergo phase transformation gradually with the increase of solvothermal synthesis temperature from 100 °C to 200 °C, and eventually are fully transformed into anatase TiO{sub 2}. The crystal structure change results in the changes of optical absorption, sensitizer/dopant formation and surface area of the materials which finally affect the overall dye removal ability. Reactions under dark and light have been conducted to distinguish the contributions of surface adsorption from photocatalytic degradation. The sample synthesized at 160 °C (S160) shows the best performances for both adsorption under dark and photocatalytic degradation of methylene blue (MB) under visible light irradiation. The adsorption mechanism for S160 is determined as monolayer adsorption based on the adsorption isotherm test under dark condition, and an impressive adsorption capacity of 162.19 mg/g is achieved. For the photocatalytic application, this sample at 0.1 g/L loading is also able to degrade 20 ppm MB within 6 hours under the visible light (>420 nm) condition. - Graphical abstract: The effect of solvothermal synthesis temperature on the formation and dye removal performance of dual phase titanate/titania nanoparticles was unveiled and optimized. - Highlights: • Low temperature one-pot solvothermal synthesis of dual-phase photocatalysts. • Correlation of the synthesis temperature is made with the phase composition. • Adsorption isotherm, kinetics, photocatalytic degradation were studied. • Synthesis at 160 °C yields the best material for adsorption of MB in dark. • The same sample also shows the best visible light degradation of MB.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Photoluminescence properties of a new orange–red emitting Sm{sup 3+}-doped Y{sub 2}Mo{sub 4}O{sub 15} phosphor

A series of novel Y{sub 2}Mo{sub 4}O{sub 15}:xSm{sup 3+} ( (0.01 ≤ x ≤ 0.20) phosphors for white light-emitting (W-LEDs) were successfully prepared by the solid state reaction technology at 973 K for 12 h. X-ray diffraction and photoluminescence spectra were utilized to characterize the structure and luminescence properties of the as-synthesized phosphors. The emission spectra of the Y{sub 2}Mo{sub 4}O{sub 15}:Sm{sup 3+} phosphors consisted of some sharp emission peaks of Sm{sup 3+} ions centered at 565 nm, 605 nm, 650 nm, and 712 nm. The strongest one is located at 605 nm due to {sup 4}G{sub 5/2}–{sup 6}H{sub 7/2} transition of Sm{sup 3+}, generating bright orange–red light. The optimum dopant concentration of Sm{sup 3+} ions in Y{sub 2}Mo{sub 4}O{sub 15}:xSm{sup 3+} is around 5 mol% and the critical transfer distance of Sm{sup 3+} is calculated as 23.32 Å. The CIE chromaticity coordinates of the Y{sub 2}Mo{sub 4}O{sub 15}:0.05Sm{sup 3+} phosphors were located in the orange reddish region. The Y{sub 2}Mo{sub 4}O{sub 15}:Sm{sup 3+} phosphors may be potentially used as red phosphors for white light-emitting diodes. - Graphical abstract: The excitation spectrum of Y{sub 2}Mo{sub 4}O{sub 15}:Sm{sup 3+} is composed of a broad band and some sharp f–f transitions. Under 407 nm excitation, the phosphor presents some sharp emission peaks of Sm{sup 3+} ions. - Highlights: • An orange–red emitting Y{sub 2}Mo{sub 4}O{sub 15}:Sm{sup 3+} phosphor has been firstly synthesized. • Their structures, luminescent properties have also been investigated. • The optical absorption edge for the molybdate lies around 325 nm. • The CIE chromaticity coordinates were located in the orange reddish region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

Two new hybrid lead halides (H{sub 2}BDA)[PbI{sub 4}] (1) (H{sub 2}BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI{sub 3}] (2) (HNPEIM=N-​phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-​phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively. - Graphical abstract: Two new hybrid lead halides built on one-dimensional edge-sharing double chains and two-dimensional corner-sharing perovskite layers are synthesized and their structural and electronic properties are analyzed. - Highlights: • Two new hybrid lead iodides are designed, synthesized, and characterized. • They are closely related to, but different from, perovskite structures. • The electronic properties of both compounds are analyzed by DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Benzimidazole-functionalized Zr-UiO-66 nanocrystals for luminescent sensing of Fe{sup 3+} in water

Zr-based MOF structure UiO-66 exhibits unprecedented high thermal and chemical stability, making it to be one of the most used MOFs in various applications. Yet, the poor photoluminescent (PL) properties of UiO-66 limit its applications in luminescent sensing. Herein, a new benzimidazole-functionalized UiO-66 nanocrystal (UiO-66-BI) was successfully fabricated via microwave synthesis. UiO-66-BI displayed octahedral nanocrystal morphology with a diameter smaller than 200 nm and could disperse well in water and common organic solvents. UiO-66-BI demonstrated extended optical absorption in the visible-light region and efficiently improved PL emission compared with UiO-66 pristine. The sensing properties of UiO-66-BI nanocrystals towards different ions were studied, and the results demonstrated that UiO-66-BI showed excellent selective luminescent sensing of Fe{sup 3+} ions in water.

36 MATERIALS SCIENCE↗