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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Proton Induced Modulation of ICT and PET Processes in an Imidazo-phenanthroline Based BODIPY Fluorophores

BODIPY fluorophores linked with an imidazo-phenanthroline donor at α and β positions have been synthesized. Intriguing intramolecular charge transfer phenomenon is observed in both the dyes which has been extensively investigated using UV–vis absorption, steady-state and time-resolved fluorescence measurements. H-bonding and intrinsic polarity of the solvents has modulated the absorption and emission bands of these fluorophores strongly causing significant increase in the Stokes shifts. In spite of having difference only in terms of the position of donor subunit, the photophysics of these dyes are not only significantly different from each other, but contradictory too. Interestingly, acidochromic studies revealed the shuttling mechanism between ICT and PET processes for BDP 2. Quantum chemical calculations have been employed further to support experimental findings. DFT and TD-DFT method of analysis have been used to optimize ground and excited state geometries of the synthesized dyes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

A Novel Polyester Fabric Treated with Nanoclay/Nano TiO{sub 2}/PAMAM for Discoloration of Reactive Red 4 from Aqueous Solution Under UVA Irradiation

Here, a commercially available absorbent with a high absorbance capacity (Cloisite{sup ®} 15A) together with the high active nano photocatalyst (AEROXIDE{sup ®} TiO{sub 2} P 25) and polyamidoamine based dendrimer (PAMAM) were immobilized on polyester fabric through simple pad-dry-cure method for removing dye from an aqueous solution. Using three components with good activities toward discoloration expected to produce a substrate with an excellent discoloration capacity. FESEM images with EDX patterns and X-ray diffraction spectra revealed the presence of nanoclay and nano TiO{sub 2} on the surface of the fabric. Discoloration of Reactive Red 4 (RR4) was carried out successfully by addition of a piece of the treated fabric in the dye solution under UVA irradiation. UV–visible spectra of the remaining solutions after discoloration indicated complete discoloration of RR4 solution for several times. The photocatalytic properties of the treated fabric was not changed after consecutive discoloration however the fabric surface was colored due to the presence of nanoclay on the surface acting as the dye absorbent. Graphical Abstract: .

36 MATERIALS SCIENCE↗
DOE OSTI2011

Enhanced thermal- and photo-stability of acid yellow 17 by incorporation into layered double hydroxides

2,5-dichloro-4-(5-hydroxy-3-methyl-4-(sulphophenylazo) pyrazol-1-yl) benzenesulphonate (DHSB) anions, namely acid yellow 17 anions, have been successfully intercalated into Zn-Al layered double hydroxides (LDH) to produce a novel organic-inorganic pigment by a simple method involving separate nucleation and aging steps (SNAS), and the dye-intercalated LDH was analyzed by various techniques, e.g., XRD, SEM, FT-IR, TG-DTA and ICP. The d-spacing of the prepared LDH is 2.09 nm. Furthermore, the incorporation of the DHSB aims to enhance the thermal- and photo-stability of the guest dye molecule, for example, the less color change after accelerated thermal- and photo-aging test. - Graphical abstract: Acid yellow anions were successfully assembled into ZnAl layered double hydroxides (LDH) to produce a novel organic-inorganic composite pigment by a simple method involving separate nucleation and aging steps (SNAS). Highlights: > Acid yellow 17 was directly intercalated into ZnAl-LDH to form a novel pigment. > The pigment was prepared by a method involving separate nucleation and aging steps. > The intercalation of dye anions enhances its thermal- and photo-stability.

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

Synthesis of Mn-intercalated layered titanate by exfoliation-flocculation approach and its efficient photocatalytic activity under visible-light

A novel Mn-intercalated layered titanate as highly active photocatalyst in visible-light region has been synthesized via a convenient and efficient exfoliation-flocculation approach with divalent Mn ions and monolayer titanate nanosheets. The 0.91 nm interlayer spacing of obtained photocatalyst is in accordance with the sum of the thickness of titanate nanosheet and the diameter of Mn ions. The yellow photocatalyst shows a spectral response in visible-light region and the calculated band gap is 2.59 eV. The photocatalytic performance of this material was evaluated by degradation and mineralization of an aqueous dye methylene blue under visible-light irradiation, and an enhanced photocatalytic activity in comparison with protonated titanate as well as the P25 TiO{sub 2} and N-doped TiO{sub 2} was obtained. Additionally, the layered structure is retained, no dye ions intercalating occurs during the photocatalysis process, and a {approx}90% photocatalytic activity can be remained after reusing 3 cycles. - Graphical abstract: Mn-intercalated layered titanate as a novel and efficient visible-light harvesting photocatalyst was synthesized via a convenient and efficient exfoliation-flocculation approach in a mild condition. Highlights: Black-Right-Pointing-Pointer Mn-intercalated titanate has been prepared by exfoliation-flocculation approach. Black-Right-Pointing-Pointer The as-prepared catalyst shows spectral response in the visible-light region. Black-Right-Pointing-Pointer Heat treatment at certain temperature enables formation of Mn-doped TiO{sub 2}. Black-Right-Pointing-Pointer Dye can be degradated effectively by the catalyst under visible light irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2011

A novel single-step synthesis of N-doped TiO{sub 2} via a sonochemical method

Graphical abstract: The N-doped anatase TiO{sub 2} nanoparticles were synthesized by sonochemical method. The as-prepared sample is characterized by XRD, TEM, XPS and UV-Vis DRS. The photocatalytic activity of the photocatalyst was evaluated by the photodegradation of an azo dye direct sky blue 5B. Highlights: {yields} A novel singal-step sonochemical synthesis method for the preparation of anatase N-doped TiO{sub 2} nanocrystalline at low temperature has been devoleped. {yields} The as-prepared sample is characterized by XRD, TEM, XPS and UV-Vis DRS. {yields} The photodegradation of azo dye direct sky blue 5 showed that the N-doped TiO{sub 2} catalyst is of high visible-light photocatalytic activity. -- Abstract: A novel single-step synthetic method for the preparation of anatase N-doped TiO{sub 2} nanocrystalline at low temperature has been devoleped. The N-doped anatase TiO{sub 2} nanoparticles were synthesized by sonication of the solution of tetraisopropyl titanium and urea in water and isopropyl alcohol at 80 {sup o}C for 150 min. The as-prepared sample was characterized by X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy and UV-vis absorption spectrum. The product structure depends on the reaction temperature and reaction time. The photocatalytic activity of the as-prepared photocatalyst was evaluated via the photodegradation of an azo dye direct sky blue 5B. The results show that the N-doped TiO{sub 2} nanocrystalline prepared via sonication exhibit an excellent photocatalytic activity under UV light and simulated sunlight.

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

A construction of Ag-modified raspberry-like AgCl/Ag2WO4 with excellent visible-light photocatalytic property and stability

Highlights: • The Ag-modified raspberry-like AgCl/Ag{sub 2}WO{sub 4} photocatalysts were prepared by a facile solvent-free method. • Ag and AgCl were easily deposited on the Ag{sub 2}WO{sub 4} by one-step solid-sate reaction between Ag{sub 2}WO{sub 4} and HONH{sub 3}Cl. • The morphology of raspberry-like can facilitate the contact of dye molecules and composite photocatalysts. • The photocatalysts exhibit an effective separation of the photoinduced electron-hole pairs. • The photocatalysts show excellent photocatalytic activity and photo-stability under visible light irradiation. - Abstract: A novel multiphase photocatalyst of Ag-modified raspberry-like AgCl/Ag{sub 2}WO{sub 4} composite was successfully fabricated via a facile solvent-free reaction technique, in which the Ag and AgCl were subtlely generated from the one-step reaction between Ag{sub 2}WO{sub 4} particles and HONH{sub 3}Cl as reductant and chlorine source at room temperature. The as-obtained ternary Ag-modified raspberry-like AgCl/Ag{sub 2}WO{sub 4} composites can facilitate the contact of dye molecules and photocatalysts, exhibiting superior photocatalytic property and good recycling ability towards the decomposition of organic dye under the visible-light irradiation. The reductant addition amounts greatly affect the performance of Ag{sub 2}WO{sub 4} photocatalyst. The optimum composite ratio of Ag-modified AgCl/Ag{sub 2}WO{sub 4} samples show significant enhancement of visible-light photocatalytic activities and the degradation rate constant is about 16 times greater than that of pure Ag{sub 2}WO{sub 4}. The highly improved performance of Ag-modified raspberry-like AgCl/Ag{sub 2}WO{sub 4} structure can be ascribed to the surface plasma resonance (SPR) effects of metal Ag and the synergistic effect among composites, accordingly effectively promote the separation of photoinduced electron-hole pairs, widen the absorbance range in the visible light and increase surface area. The h{sup +} and ·OH degraded mechanism for the improved photocatalytic activity of Ag-modified AgCl/Ag{sub 2}WO{sub 4} is proposed based on radical-trapping experiments and ESR spectra records.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multifunctional transition metal doped titanium dioxide reduced graphene oxide composites as highly efficient adsorbents and photocatalysts

A series of novel, mesoporous transition metal doped titanium dioxide-reduced graphene oxide composites are synthesized where the dopants were Mn, Co, Ni, Mo, and W. An in-situ synthesis method was used which involves a green, economic, hydrothermal process which can be scaled up easily. The composites show high surface areas (165–245 m 2 /g) and monomodal pore size distributions with average pore diameters in the range of 3–5 nm. The homogeneous distributions of the dopants are seen in SEM-EDX mapping data. The indirect band gaps of the composite materials are in the range of 2.20–2.48 eV. The composites show excellent dye adsorption activities where 100% adsorption of Rhodamine B occurs within 5 min when Mo–TiO 2 /rGO composite is used. Furthermore, the adsorbed dye can either be desorbed or photocatalytically degraded and the composite is reusable up to 10 cycles without losing significant activity. Mo–TiO 2 /rGO composite showed excellent adsorption of both cationic and anionic dyes at neutral pH.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Quantitative Fluorescence Microscopy To Determine Molecular Occupancy of Phospholipid Vesicles

Encapsulation of molecules in phospholipid vesicles provides unique opportunities to study chemical reactions in small volumes as well as the behavior of individual proteins, enzymes, and ribozymes in a confined region without requiring a tether to immobilize the molecule to a surface. These experiments generally depend on generating a predictable loading of vesicles with small numbers of target molecules and thus raise a significant measurement challenge, namely, to quantify molecular occupancy of vesicles at the single-molecule level. In this work, we describe an imaging experiment to measure the time-dependent fluorescence from individual dye molecules encapsulated in ~130 nm vesicles that are adhered to a glass surface. For determining a fit of the molecular occupancy data to a Poisson model, it is critical to count empty vesicles in the population since these dominate the sample when the mean occupancy is small, λ ≤ ~1. Counting empty vesicles was accomplished by subsequently labeling all the vesicles with a lipophilic dye and reimaging the sample. By counting both the empty vesicles and those containing fluors, and quantifying the number of fluors present, we demonstrate a self-consistent Poisson distribution of molecular occupancy for well-solvated molecules, as well as anomalies due to aggregation of dye, which can arise even at very low solution concentrations. Here, by observation of many vesicles in parallel in an image, this approach provides quantitative information about the distribution of molecular occupancy in a population of vesicles.

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

Ultrafast Relaxations in Ruthenium Polypyridyl Chromophores Determined by Stochastic Kinetics Simulations

Maximizing the efficiency of solar energy conversion using dye assemblies rests on understanding where the energy goes following absorption. Transient spectroscopies in solution are useful for this purpose, and the time-resolved data are usually analyzed with a sum of exponentials. This treatment assumes that dynamic events are well separated in time, and that the resulting exponential prefactors and phenomenological lifetimes are related directly to primary physical values. Such assumptions break down for coincident absorption, emission, and excited state relaxation that occur in transient absorption and photoluminescence of tris(2,2'-bipyridine)ruthenium(2+) derivatives, confounding the physical meaning of the reported lifetimes. Here, we use inductive modeling and stochastic chemical kinetics to develop a detailed description of the primary ultrafast photophysics in transient spectroscopies of a series of Ru dyes, as an alternative to sums of exponential analysis. Commonly invoked three-level schemes involving absorption, intersystem crossing (ISC), and slow nonradiative relaxation and incoherent emission to the ground state cannot reproduce the experimentally measured spectra. The kinetics simulations reveal that ultrafast decay from the singlet excited state manifold to the ground state competes with ISC to the triplet excited state, whose efficiency was determined to be less than unity. The populations predicted by the simulations are used to estimate the magnitudes of transition dipoles for excited state excitations and evaluate the influence of specific ligands. The mechanistic framework and methodology presented here are entirely general, applicable to other dye classes, and can be extended to include charge injection by molecules bound to semiconductor surfaces.

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

Fundamental Factors Impacting the Stability of Phosphonate-Derivatized Ruthenium Polypyridyl Sensitizers Adsorbed on Metal Oxide Surfaces

A series of 18 ruthenium(II) polypyridyl complexes were synthesized and evaluated under electrochemically oxidative conditions, which generates the Ru(III) oxidation state and mimics the harsh conditions experienced during the kinetically limited regime that can occur in dye-sensitized solar cells (DSSCs) and dye-sensitized photo-electrosynthesis cells, to further develop fundamental insights into the factors governing molecular sensitizer surface stability in aqueous 0.1 M HClO 4 . Both desorption and oxidatively induced ligand substitution were observed on planar fluorine-doped tin oxide (FTO) electrodes, with a dependence on the E 1/2 Ru(III/II) redox potential dictating the comparative ratios of the processes. Complexes such as RuP4OMe ( E 1/2 = 0.91 vs Ag/AgCl) displayed virtually only desorption, while complexes such as RuPbpz ( E 1/2 > 1.62 V vs Ag/AgCl) displayed only chemical decomposition. Comparing isomers of 4,4'- and 5,5'-disubstituted-2,2'-bipyridine ancillary ligands, a dramatic increase in the rate of desorption of the Ru(III) complexes was observed for the 5,5'-ligands. Nanoscopic indium-doped tin oxide thin films (nanoITO) were also sensitized and analyzed with cyclic voltammetry, UV–vis absorption spectroscopy, and X-ray photoelectron spectroscopy, allowing for further distinction of desorption versus ligand-substitution processes. Desorption loss to bulk solution associated with the planar surface of FTO is essentially non-existent on nanoITO, where both desorption and ligand substitution are shut down with RuP4OMe. Finally, these results revealed that minimizing time spent in the oxidized form, incorporating electron-donating groups, maximizing hydrophobicity, and minimizing molecular bulk near the adsorbed ligand are critical to optimizing the performance of ruthenium(II) polypyridyl complexes in dye-sensitized devices.

14 SOLAR ENERGY↗
DOE OSTI2014

Photoelectrochemical performance of DSSC with monodisperse and polydisperse ZnO SPs

Zinc oxide, ZnO, is one of oxide semiconductors being used in DSSC. ZnO is promising material for having fairly higher energy band gap and much higher bulk electron mobility than that of anatase TiO{sub 2}, the most widely used semiconductor for DSSC photoelectrode. This study introduces the synthesis of ZnO by precipitation method. The synthesis involves ZnAc dihydrate and diethylene glycol (DEG) for the chemicals. Various size of ZnO spherical particles (SPs) are obtained in polydisperse and monodisperse particles. Monolayer and bilayer DSSCs are fabricated in sandwich structure and sensitized with N719 dye for 3 and 5 hours. Monolayer DSSC using monodisperse particles (422 nm) is able to generate highest conversion efficiency of 0.569% (V{sub oc} = 541.3 mV, J{sub sc} = 1.92 mA/cm{sup 2}, and fill factor of 54.78%). Bilayer DSSC, i.e. combined 422 - 185 nm ZnO layer, can optimize the photocurrent action spectra in UV regime leading to high conversion efficiency of 0.568 (V{sub oc} = 568.2 mV, J{sub sc} = 2.22 mA/cm{sup 2}, and fill factor of 47.25%). The longer sensitizing time does not always produce better conversion efficiency since it can induce the dissolution of Zn atoms and formation of Zn{sup 2+} - dye resisting the electron transport from dye to ZnO photoelectrode.

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

Determination of effective optical gap in dye/TiO{sub 2} systems inspired by p-n junctions

The effective optical gap and device current limits of dye-sensitized solar cells (DSCs) were investigated. Optical gap determination was based on an approach that assumes the presence of a nanoscale p-n junction in the DSCs between the bulk TiO{sub 2} semiconductor and the dye-cluster with quantum size effect. On the basis of this approach, the effective optical gap of the dye-absorber was extracted from a relation between external quantum efficiency and photon energy. The short-circuit current density of the fabricated DSCs showed a current loss in the range from 3.7 to 5.1 mA cm{sup −2} compared to the device current limit. This current loss can be mainly attributed to the light reflection of the window layer and the native charge-transfer loss by device imperfections, including subsidiary charge-transfer loss by a nanoscale Schottky junction between TiO{sub 2} and the electrolyte.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Solid state photon upconversion utilizing thermally activated delayed fluorescence molecules as triplet sensitizer

The ability to upconvert light is useful for a range of applications, from biological imaging to solar cells. But modern technologies have struggled to upconvert incoherent incident light at low intensities. Here, we report solid state photon upconversion employing triplet-triplet exciton annihilation in an organic semiconductor, sensitized by a thermally activated-delayed fluorescence (TADF) dye. Compared to conventional phosphorescent sensitizers, the TADF dye maximizes the wavelength shift in upconversion due to its small singlet-triplet splitting. The efficiency of energy transfer from the TADF dye is 9.1%, and the conversion yield of sensitizer exciton pairs to singlet excitons in the annihilator is 1.1%. Our results demonstrate upconversion in solid state geometries and with non-heavy metal-based sensitizer materials.

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

ZnO/TiO{sub 2} particles and their solar cell application

ZnO/TiO{sub 2} particles were investigated for dye-sensitized solar cells (DSSC). Nano-structured ZnO particles were produced by the hydrothermal method. TiO{sub 2} (P25) nanoparticles, was bought from the company of Degussa. Crystal structures and morphological properties of particles were examined by XRD and SEM. As an application, dye sensitized solar cells were fabricated from nano-structured produced metal oxide particles. The working electrodes of the DSSCs were obtained by mixture of ZnO and TiO{sub 2} powders. I-V characteristics of the cells were measured by using a solar simulator and the efficiency of the solar cells were obtained by using I-V graphs. ZnO cells sensitized with Ruthenium 535-bisTBA (N719) dyes yield higher efficiencies than corresponding TiO{sub 2} cells. By increasing TiO{sub 2} amount in the mixture of ZnO/TiO{sub 2}, it was observed that efficiencies of cells are getting lower.

14 SOLAR ENERGY↗
DOE OSTI2016

Effect of Förster-mediated triplet-polaron quenching and triplet-triplet annihilation on the efficiency roll-off of organic light-emitting diodes

We report the results of a systematic study of the interplay of triplet-polaron quenching (TPQ) and triplet-triplet annihilation (TTA) on the efficiency roll-off of organic light-emitting diodes (OLEDs) with increasing current density. First, we focus on OLEDs based on the green phosphorescent emitter tris[2-phenylpyridine]iridium(III) (Ir(ppy){sub 3}) and the red phosphorescent dye platinum octaethylporphyrin. It is found that the experimental data can be reproduced using kinetic Monte Carlo (kMC) simulations within which TPQ and TTA are due to a nearest-neighbor (NN) interaction, or due to a more long-range Förster-type process. Furthermore, we find a subtle interplay between TPQ and TTA: decreasing the contribution of one process can increase the contribution of the other process, so that the roll-off is not significantly reduced. Furthermore, we find that just analyzing the shape of the roll-off is insufficient for determining the relative role of TPQ and TTA. Subsequently, we investigate the wider validity of this picture using kMC simulations for idealized but realistic symmetric OLEDs, with an emissive layer containing a small concentration of phosphorescent dye molecules in a matrix material. Whereas for NN-interactions the roll-off can be reduced when the dye molecules act as shallow hole and electron traps, we find that such an approach becomes counterproductive for long-range TTA and TPQ. Developing well-founded OLED design rules will thus require that more quantitative information is available on the rate and detailed mechanism of the TPQ and TTA processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Plasmon - exciton coupling effects in light absorption and scattering by metal/J-aggregate bilayer nanoparticles

This paper examines plasmon - exciton coupling effects in light absorption and scattering by hybrid nanoparticles consisting of a metallic core and organic dye J-aggregate shell. The spectroscopic characteristics of such particles are calculated using generalised Mie theory for two concentric spheres in a wide spectral range for various geometric parameters of the system, core materials (Ag, Au, Cu and Al) and cyanine dyes (TC, OC and PIC). We determine the eigenfrequencies of hybrid modes in the system and photoabsorption peak heights as functions of the oscillator strength of the transition in the J-band of the dye, core radius and shell thickness, and demonstrate that the interactions of a Frenkel exciton with dipole and multipole plasmons have radically different effects on the optical properties of the composite nanoparticles. Varying the particle size and the optical constants of the core and shell materials influences the number of peaks in the spectra of the particles and leads to a significant redistribution of peak heights. We identify regions where the extinction spectrum of the particles is dominated by light absorption or scattering processes. (nanophotonics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

A DNA Crystal Designed to Contain Two Molecules per Asymmetric Unit

We describe the self-assembly of a DNA crystal that contains two tensegrity triangle molecules per asymmetric unit. We have used X-ray crystallography to determine its crystal structure. In addition, we have demonstrated control over the colors of the crystals by attaching either Cy3 dye (pink) or Cy5 dye (blue-green) to the components of the crystal, yielding crystals of corresponding colors. Attaching the pair of dyes to the pair of molecules yields a purple crystal.

59 BASIC BIOLOGICAL SCIENCES↗