Deciphering the loss of persistent red luminescence in ZnGa 2 O 4 :Cr 3+ upon Al 3+ substitution
Spinel-type structures offer a systematic investigation of persistent luminescent phosphors as a function of composition.
Finley, Erin↗
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Fluorescent, phosphorescent, magnetic resonance contrast and radioactive tracer labelling of extracellular vesicles
This review focusses on the significance of fluorescent, phosphorescent labelling and tracking of extracellular vesicles (EVs) for unravelling their biology, pathophysiology, and potential diagnostic and therapeutic uses. Various labeling strategies, such as lipid membrane, surface protein, luminal, nucleic acid, radionuclide, quantum dot labels, and metal complex-based stains, are evaluated for visualizing and characterizing EVs. Direct labelling with fluorescent lipophilic dyes is simple but generally lacks specificity, while surface protein labelling offers selectivity but may affect EV-cell interactions. Luminal and nucleic acid labelling strategies have their own advantages and challenges. Here, each labelling approach has strengths and weaknesses, which require a suitable probe and technique based on research goals, but new tetranuclear polypyridylruthenium(II) complexes as phosphorescent probes have strong phosphorescence, selective staining, and stability. Future research should prioritize the design of novel fluorescent probes and labelling platforms that can significantly enhance the efficiency, accuracy, and specificity of EV labeling, while preserving their composition and functionality. It is crucial to reduce false positive signals and explore the potential of multimodal imaging techniques to gain comprehensive insights into EVs.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Carbon nanomaterials–polymer composites for perovskite solar cells: preparation, properties and applications
Perovskite solar cells (PSCs) are a rising star in the photovoltaic industry, which achieved an enormous breakthrough in terms of efficiency from an initial 3.8% in 2009 to 25.7% in 2021. Here, the major challenge to bring perovskite solar cells commercially available is the poor long-term device stability. The defects in perovskite and energy loss originating from charge recombination limit the efficiency of perovskite solar cells. Carbon–polymer composites, which feature superb electrical conductivity, outstanding carrier mobility, remarkable flexibility and superior heat and moisture stability, have attracted considerable attention to tackle these issues. With their multifunctional properties, carbon–polymer composites can play various roles in almost every component in the perovskite solar cell architecture. In this review article, recent progress concerning the utilization of carbon–polymer composites in different components in PSCs (i.e., perovskite additives, electrodes, encapsulation layers and charge transport layers) is comprehensively overviewed. Then, future research directions and opportunities toward high-performance perovskite solar cells utilizing carbon–polymer composites are presented.
36 MATERIALS SCIENCE↗
Quinonoid radial π-conjugation
Radially π-conjugated macrocycles with mixed aromatic and quinonoid units display a level crossing as a function of composition. Near the level crossing with a specific composition a triplet biradical state is more stable than the singlet.
Bhattacharjee, Rameswar [Department of Chemistry a↗
Anomalous polarization in the antiferroelectric-ferroelectric phase coexistence state in PbZrO{sub 3}-Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}
The ferroelectric system (1−x)PbZrO{sub 3}-(x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3} has been investigated as a function of composition, temperature, and electric field by x-ray powder diffraction, dielectric, and ferroelectric measurements. Within the solubility limit (x ∼ 0.25), the system evolves from an orthorhombic-antiferroelectric to rhombohedral-ferroelectric state through a phase coexistence region. The highest polarization was found not for the composition exhibiting a pure ferroelectric state, but for a composition x = 0.15 exhibiting ferroelectric + antiferroelectric phase coexistence close to the rhombohedral phase boundary. Electric poling of the equilibrium two-phase state led to irreversible enhancement in the rhombohedral phase fraction suggesting that the enhanced polarization is related to the enhanced polarizability of the lattice due to first order criticality as in ferroelectric-ferroelectric morphotropic phase boundary systems.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Designing heavy metal oxide glasses with threshold properties from network rigidity
Here, we show that a new class of glasses composed of heavy metal oxides involving transition metals (V{sub 2}O{sub 5}–TeO{sub 2}) can surprisingly be designed from very basic tools using topology and rigidity of their underlying molecular networks. When investigated as a function of composition, such glasses display abrupt changes in network packing and enthalpy of relaxation at T{sub g}, underscoring presence of flexible to rigid elastic phase transitions. We find that these elastic phases are fully consistent with polaronic nature of electronic conductivity at high V{sub 2}O{sub 5} content. Such observations have new implications for designing electronic glasses which differ from the traditional amorphous electrolytes having only mobile ions as charge carriers.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of mixed Ge/Si cross-linking on the physical properties of amorphous Ge-Si-Te networks
Amorphous Ge{sub x}Si{sub x}Te{sub 1−2x} glasses are studied as a function of composition by a combination of experimental and theoretical methods, allowing for a full description of the network structure in relationship with physico-chemical properties. Calorimetric and thermal measurements reveal that such glasses display an anomalous behavior across a range of compositions x{sub c1}=7.5% and <x<x{sub c2}=9%, in which is manifested a deep minimum in molar volume, non-reversing enthalpy, and liquid fragility. These anomalies allow defining an intermediate phase, where network rigidity onsets as the content x of Group IV atoms (Ge, Si) are increased. The structural manifestation of these anomalies is understood from {sup 119}Sn Mössbauer spectroscopy and First Principles Molecular Dynamics at selected compositions (Ge{sub 20}Te{sub 80}, Si{sub 20}Te{sub 80}, and Ge{sub 10}Si{sub 10}Te{sub 80}). The numerical models reveal the quite different roles played by the modifier or network cross-linker Ge or Si atoms, Si being more tetrahedral in sp{sup 3} geometry, whereas Mössbauer spectroscopy shows that the nature of chemical bonding is dramatically changed around x≃ 8%. The precise evolution of the local structure and chemical bonding ultimately allows understanding the origin of the intermediate phase in these complex tellurides.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Strain engineered barium strontium titanate for tunable thin film resonators
Piezoelectric properties of epitaxial (001) barium strontium titanate (BST) films are computed as functions of composition, misfit strain, and temperature using a non-linear thermodynamic model. Results show that through adjusting in-plane strains, a highly adaptive rhombohedral ferroelectric phase can be stabilized at room temperature with outstanding piezoelectric response exceeding those of lead based piezoceramics. Furthermore, by adjusting the composition and the in-plane misfit, an electrically tunable piezoelectric response can be obtained in the paraelectric state. These findings indicate that strain engineered BST films can be utilized in the development of electrically tunable and switchable surface and bulk acoustic wave resonators.
36 MATERIALS SCIENCE↗
Fermi level stabilization and band edge energies in Cd{sub x}Zn{sub 1−x}O alloys
We have measured the band edge energies of Cd{sub x}Zn{sub 1−x}O thin films as a function of composition by three independent techniques: we determine the Fermi level stabilization energy by pinning the Fermi level with ion irradiation, measure the binding energy of valence band states and core levels by X-ray photoelectron spectroscopy, and probe shifts in the conduction band and valence band density of states using soft X-ray absorption and emission spectroscopy, respectively. The three techniques find consensus in explaining the origin of compositional trends in the optical-bandgap narrowing upon Cd incorporation in wurtzite ZnO and widening upon Zn incorporation in rocksalt CdO. The conduction band minimum is found to be stationary for both wurtzite and rocksalt alloys, and a significant upward rise of the valence band maximum accounts for the majority of these observed bandgap changes. Given these band alignments, alloy disorder scattering is found to play a negligible role in decreasing the electron mobility for all alloys. These band alignment details, combined with the unique optical and electrical properties of the two phase regimes, make CdZnO alloys attractive candidates for photoelectrochemical water splitting applications.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Photoluminescence study in diaminobenzene functionalized graphene oxide
Being an excellent electronic material graphene is a very poor candidate for optoelectronic applications. One of the major strategies to develop the optical property in GO is the functionalization of graphene oxide (GO). In the present work GO sheets are functionalized by o-phenylenediamine to achieve diaminobenzene functionalized GO composite (DAB-GO). Formation of DAB-GO composite is further characterized by FTIR, UV, Raman studies. Excellent photoluminescence is observed in DAB-GO composite via passivation of the surface reactive sites by ring-opening amination of epoxides of GO.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Electric field induced short range to long range structural ordering and its influence on the Eu{sup +3} photoluminescence in the lead-free ferroelectric Na{sub 1/2}Bi{sub 1/2}TiO{sub 3}
Eu{sup +3} was incorporated into the lattice of a lead-free ferroelectric Na{sub 1/2}Bi{sub 1/2}TiO{sub 3} (NBT) as per the nominal formula Na{sub 0.5}Bi{sub 0.5−x}Eu{sub x}TiO{sub 3}. This system was investigated with regard to the Eu{sup +3} photoluminescence (PL) and structural behaviour as a function of composition and electric field. Electric field was found to irreversibly change the features in the PL spectra and also in the x-ray diffraction patterns below the critical composition x = 0.025. Detailed analysis revealed that below the critical composition, electric field irreversibly suppresses the structural heterogeneity inherent of the host matrix NBT and brings about a long range ferroelectric state with rhombohedral (R3c) distortion. It is shown that the structural disorder on the nano-scale opens a new channel for radiative transition which manifests as a new emission line branching off from the main {sup 5}D{sub 0}→{sup 7}F{sub 0} line along with a concomitant change in the relative intensity of the other crystal field induced Stark lines with different J values. The study suggests that Eu{sup +3} luminescence can be used to probe the relative degree of field induced structural ordering in relaxor ferroelectrics and also in high performance piezoelectric alloys where electric field couples very strongly with the lattice and structural degrees of freedom.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Helium atmospheric pressure plasma jets touching dielectric and metal surfaces
Atmospheric pressure plasma jets (APPJs) are being investigated in the context plasma medicine and biotechnology applications, and surface functionalization. The composition of the surface being treated ranges from plastics, liquids, and biological tissue, to metals. The dielectric constant of these materials ranges from as low as 1.5 for plastics to near 80 for liquids, and essentially infinite for metals. The electrical properties of the surface are not independent variables as the permittivity of the material being treated has an effect on the dynamics of the incident APPJ. In this paper, results are discussed from a computational investigation of the interaction of an APPJ incident onto materials of varying permittivity, and their impact on the discharge dynamics of the plasma jet. The computer model used in this investigation solves Poisson's equation, transport equations for charged and neutral species, the electron energy equation, and the Navier-Stokes equations for the neutral gas flow. The APPJ is sustained in He/O{sub 2} = 99.8/0.2 flowing into humid air, and is directed onto dielectric surfaces in contact with ground with dielectric constants ranging from 2 to 80, and a grounded metal surface. Low values of relative permittivity encourage propagation of the electric field into the treated material and formation and propagation of a surface ionization wave. High values of relative permittivity promote the restrike of the ionization wave and the formation of a conduction channel between the plasma discharge and the treated surface. The distribution of space charge surrounding the APPJ is discussed.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Transport properties of (Ca{sub 1−x}Sr{sub x})Mn{sub 0.95}Sb{sub 0.05}O{sub 3} perovskites
The transport properties as a function of composition and temperature of (Ca{sub 1−x}Srx)Mn{sub 0.95}Sb0.{sub 05}O{sub 3} perovskite compounds have been investigated for the first time using extended rigid ion model (ERIM). (Ca{sub 1−x}Srx)Mn{sub 0.95}Sb0.{sub 05}O{sub 3} (x = 0.0, 0.10, 0.15 and 0.17) exhibit a single phase with an orthorhombic perovskite structure (Pnma). Furthermore, to understand better the thermodynamical properties of the present system, ERIM is developed and applied to study the specific heat for these compounds over a wide range of temperature. The trends of variation of computed thermodynamical and transport properties have shown remarkable good agreement with corresponding experimental data.
36 MATERIALS SCIENCE↗
Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture
We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules at the interface, a direct consequence of a combination of the weak dispersive interactions between unlike species of the symmetrical binary mixture, and the presence of an interfacial region separating the two immiscible liquid phases in coexistence.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of methyl red dye on dielectric and conductivity properties of PEO/CdCl{sub 2} electrolytes
In this report the conductivity and dielectric properties of polyethylene oxide-cadmium chloride (PEO/CdCl{sub 2}) polymer electrolyte films doped with an azo dye methyl red (MR) are discussed. The films were prepared by solution casting technique at different concentrations of the dye in PEO/CdCl{sub 2} electrolyte. The thermal behavior, chemical interaction of the dye with the electrolyte and surface morphology were studied by differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) respectively. The conductivity and dielectric properties were measured as a function of composition and temperature using complex impedance spectroscopy. The temperature dependent electrical conductivity of the films exhibited Arrhenius type behavior. Conductivity and dielectric results also signify the enhancement in the amorphous phase of the polymer electrolyte dye systems. The value of highest conductivity observed is 1.21x10{sup −4} at 343K and the conductivity of the film was enhanced by a three orders of magnitude.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Optical response of mixed methylammonium lead iodide and formamidinium tin iodide perovskite thin films
Here, mixed tin (Sn) and lead (Pb) based perovskite thin films have been prepared by solution processing combining methylammonium lead iodide (MAPbI 3 ) and formamidinium tin iodide (FASnI 3 ) precursors. Optical response in the form of complex dielectric function (ε = ε 1 + iε 2 ) spectra and absorption coefficient (α) spectra of (FASnI 3 ) 1-x (MAPbI 3 ) x based perovskite films have been extracted over a spectral range 0.74 to 5.89 eV using spectroscopic ellipsometry. Absorption band edge energy changes as a function of composition for films including FASnI 3 , MAPbI 3 , and mixed x = 0.20, 0.35, 0.40, and 0.6 (FASnI 3 ) 1-x (MAPbI 3 ) x perovskites. (FASnI 3 ) 0.60 (MAPbI 3 ) 0.4 is found to have the minimum absorption band edge energy near ~1.2 eV.
36 MATERIALS SCIENCE↗
Understanding the mechanism of hardness enhancement in tantalum-substituted tungsten monoboride solid solutions
The differential strain behavior of Ta x W 1-x B solid solutions has been studied as a function of composition using high-pressure radial X-ray diffraction in a diamond-anvil cell under non-hydrostatic pressure (up to ~65 GPa) to understand the hardening mechanisms in this family of materials. The hardness of tungsten monoboride (WB) can be increased by adding tantalum and reaches a maximum at a doping level of 50 at. % with a value of 42.8 ± 2.6 GPa under an applied load of 0.49 N. Plateaus were observed in the differential strain data for both the (020) and (002) directions, suggesting that this is the primary slip system in this material. These plateaus were modified by the addition of Ta, indicating that strengthening of the (002) and (020) planes by solid solution hardening was primarily responsible for the hardness enhancements in Ta x W 1-x B solid solutions. In contrast, the differential strain supported by the (200) plane linearly increases with pressure up to the highest pressures reached in this work (>60 GPa) and shows almost no change with metal composition. Because of the very different compression behavior in the (200) and (020) planes, change in the b/a ratio with pressure provides a unique way to visualize the onset of plastic behavior. This onset varies from ~15 GPa for samples with 5% Ta to more than 30 GPa for the sample with 50% Ta. Finally, the ambient bulk modulus of each solid-solution sample was determined using the second-order Birch-Murnaghan equation-of-state and found to be ~340 GPa for all phases.
36 MATERIALS SCIENCE↗
Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning
Understanding the origins of enhanced reactivity of supported, subnanometer in size, metal oxide clusters is challenging due to the scarcity of methods capable to extract atomic-level information from the experimental data. Due to both the sensitivity of X-ray absorption near edge structure (XANES) spectroscopy to the local geometry around metal ions and reliability of theoretical spectroscopy codes for modeling XANES spectra, supervised machine learning approach has become a powerful tool for extracting structural information from the experimental spectra. Here, we present the application of this method to grazing incidence XANES spectra of size-selective Cu oxide clusters on flat support, measured in operando conditions of the methanation reaction. We demonstrate that the convolution neural network can be trained on theoretical spectra and utilized to “invert” experimental XANES data to obtain structural descriptors—the Cu–Cu coordination numbers. As a result, we were able to distinguish between different structural motifs (Cu 2 O-like and CuO-like) of Cu oxide clusters, transforming in reaction conditions, and reliably evaluate average cluster sizes, with important implications for the understanding of structure, composition, and function relationships in catalysis.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗