Investigation of the photocatalytic and optical properties of the SrMoO4/g-C3N4 heterostructure obtained via sonochemical synthesis with temperature control.

In this work, nanomaterials of the SrMoO4/g-C3N4 heterostructure were synthesized in a single step by the sonochemical method with controlled temperatures. Structural and morphological investigations indicate the formation of heterojunctions, revealing the presence of g-C3N4 (CN) in the heterostructures and an interface region between the phases. Optical analyzes show broadening of the wavelength absorption range and a decrease in the photoluminescence (PL) intensity of the heterojunctions compared to the CN emission spectrum, proving a decrease in the recombination of the photogenerated charges. The results of the photocatalytic tests indicate that the insertion of CN promoted photocatalytic degradation of the Methylene Blue (MB), Rhodamine B (RhB) and Crystal Violet (CV) organic contaminants, up to 99.58%, 100% and 98.65%, respectively. The mixture of dyes used and reuse cycles was performed to analyze the applicability of the compounds in a real situation.

Towards a relationship between photoluminescence emissions and photocatalytic activity of Ag2SeO4: combining experimental data and theoretical insights.

A systematic theoretical and experimental study was carried out to find a relationship between photoluminescence emissions and photocatalytic activity of Ag2SeO4 obtained by different synthesis methods (sonochemistry, ultrasonic probe, coprecipitation and microwave assisted hydrothermal synthesis). Experimental characterization techniques (XRD with Rietveld refinement, Raman, FTIR, UV-vis, XPS and photoluminescence spectroscopy) were used to elucidate its structural order at short, medium, and long ranges. Morphological analysis performed by FE-SEM showed distinct morphologies due to the different methods of synthesis. Based on density functional theory (DFT) calculations, it was possible to study in detail the Ag2SeO4 surface properties, including its surface energy, geometry, and electronic structure for the (100), (010), (001), (101), (011), (110), (111), (021), (012) and (121) surfaces. The equilibrium morphology of Ag2SeO4 was predicted as a truncated octahedron with exposed (111), (001), (010) and (011) surfaces. Photoluminescence emissions showed a band covering the visible spectrum, and the Ag2SeO4 obtained by the coprecipitation method presented the most intense band with a maximum in the red region. Photocatalytic results confirmed that Ag2SeO4 synthesized by the sonochemistry method is the best photocatalyst for rhodamine B degradation under UV light irradiation.

Coherent-interface-induced strain in large lattice-mismatched materials: A new approach for modeling Raman shift.

Strain engineering as one of the most powerful techniques for tuning optical and electronic properties of Ill-nitrides requires reliable methods for strain investigation. In this work, we reveal, that the linear model based on the experimental data limited to within a small range of biaxial strains (< 0.2%), which is widely used for the non-destructive Raman study of strain with nanometer-scale spatial resolution is not valid for the binary wurtzite-structure group-III nitrides GaN and AlN. Importantly, we found that the discrepancy between the experimental values of strain and those calculated via Raman spectroscopy increases as the strain in both GaN and AlN increases. Herein, a new model has been developed to describe the strain-induced Raman frequency shift in GaN and AlN for a wide range of biaxial strains (up to 2.5%). Finally, we proposed a new approach to correlate the Raman frequency shift and strain, which is based on the lattice coherency in the epitaxial layers of superlattice structures and can be used for a wide range of materials. Electronic Supplementary Material: Supplementary material (Table S1: Values of bulk phonon deformation potentials and elastic constants for GaN and AlN from each reference used in Table 1, Fig. S1: Lattice parameters of SL layers using Eq. (8), and Fig. S2: Raman mapping using Eq. (7)) is available in the online version of this article at 10.1007/s12274-021-3855-4.

Structure, Photoluminescence Emissions, and Photocatalytic Activity of Ag2SeO3: A Joint Experimental and Theoretical Investigation.

In this paper, we report the synthesis of silver selenite (Ag2SeO3) by different methods [sonochemistry, ultrasonic probe, coprecipitation, and microwave-assisted hydrothermal methods]. These microcrystals presented a structural long-range order as confirmed by X-ray diffraction (XRD) and Rietveld refinements and a structural short-range order as confirmed by Fourier transform infrared (FTIR) and Raman spectroscopies. X-ray photoelectron spectroscopy (XPS) provided information about the surface of the samples indicating that they were pure. The microcrystals presented different morphologies and sizes due to the synthesis method as observed by field emission scanning electron microscopy (FE-SEM). The optical properties of these microcrystals were evaluated by ultraviolet-visible (UV-vis) spectroscopy and photoluminescence (PL) measurements. Thermal analysis confirmed the temperature stability of the as-synthetized samples. Further trapping experiments prove that the holes and hydroxyl radicals, to a minor extent, are responsible for the photocatalytic reactions. The experimental results are sustained by first-principles calculations, at the density functional theory (DFT) level, to decipher the structural parameters, electronic properties of the bulk, and surfaces of Ag2SeO3. By matching the experimental FE-SEM images and theoretical morphologies, we are capable of finding a correlation between the morphology and photocatalytic activity, along with photodegradation of the Rhodamine B dye under UV light, based on the different numbers of unsaturated superficial Ag and Se cations (local coordination, i.e., clusters) of each surface.

Comparison of Aß (1-40, 1-28, 11-22, and 29-40) aggregation processes and inhibition of toxic species generated in early stages of aggregation by a water-soluble ruthenium complex.

Neurotoxicity of amyloid beta (Aß) species generated in early stages of aggregation has been associated with development of Alzheimer's disease (AD). Consequently, the field of action of compounds that can identify and inhibit the formation of these species has enlarged considerably. This study investigates the effect and influence of the luminescent, water soluble metal complex cis-[Ru(phen)2(3,4Apy)2]2+ (RuApy, 3,4Apy = 3,4-diaminopyridine, phen = 1,10-phenanthroline) on the aggregation process and toxicity of Aß1-40 and its Aß1-28, Aß11-22 and Aß29-40 fragments since their early stages. The absence of correlation between the conformations generated by Aß fragments and the full length 1-40 peptide during aggregation and the absence of toxicity of Aß fragments to PC12 cells in all stages of aggregation indicated that the aggregation pathway and toxicity found to the full-length Aß1-40 depends on specific interactions between the three fragments. The toxicity of Aß1-40 was dependent on the aggregation step investigated: species generated at the beginning (15 min) of aggregation were toxic, whereas mature (120 min) fibrils were not. The RuApy complex is not toxic to PC12 cells up to 60 µM, and does not interfere with the aggregation pathway of the Aß fragments, but interferes with the aggregation of Aß1-40 and protects the PC12 cells, maintaining 100% of cell viability against the toxicity of Aß1-40 species generated in early stages of aggregation.

Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO4: An In-Depth Experimental Investigation and First-Principles Study.

Present theoretical and experimental work provides an in-depth understanding of the morphological, structural, electronic, and optical properties of hexagonal and monoclinic polymorphs of bismuth phosphate (BiPO4). Herein, we demonstrate how microwave irradiation induces the transformation of a hexagonal phase to a monoclinic phase in a short period of time and, thus, the photocatalytic performance of BiPO4. To complement and rationalize the experimental results, first-principles calculations have been performed within the framework of density functional theory. This was aimed at obtaining the geometric, energetic, and structural parameters as well as vibrational frequencies; further, the electronic properties (band structure diagram and density of states) of the bulk and corresponding surfaces of both the hexagonal and monoclinic phases of BiPO4 were also acquired. A detailed characterization of the low vibrational modes of both the hexagonal and monoclinic polymorphs is key to explaining the irreversible phase transformation from hexagonal to monoclinic. On the basis of the calculated values of the surface energies, a map of the available morphologies of both phases was obtained by using Wulff construction and compared to the observed scanning electron microscopy images. The BiPO4 crystals obtained after 16-32 min of microwave irradiation provided excellent photodegradation of Rhodamine B under visible-light irradiation. This enhancement was found to be related to the surface energy and the types of clusters formed on the exposed surfaces of the morphology. These findings provide details of the hexagonal-to-monoclinic phase transition in BiPO4 during microwave irradiation; further, the results will assist in the design of electronic devices with higher efficiency and reliability.

Magneto-optical properties of Cd(1-x)Mn(x)S nanoparticles: influences of magnetic doping, Mn2+ ions localization, and quantum confinement.

Cd(1-x)Mn(x)S nanoparticles (NPs) were successfully grown in a glass matrix and investigated by optical absorption (OA), magnetic circularly polarized photoluminescence (MCPL) measurements, and magnetic force microscopy (MFM). The room temperature OA spectra have revealed the formation of two groups of Cd(1-x)Mn(x)S NPs with different sizes: bulk-like nanocrystals (NCs) and quantum dots (QDs). The MCPL spectra were recorded at 2.0 K with several magnetic fields up to 15 T, allowing a detailed comparison between the degrees of circular polarization of the two groups of NPs. The different behaviours of magneto-optical properties of bulk-like NCs and QDs were explained by taking into account a considerable alteration of exchange interaction between the carrier spins and the substitutional doping magnetic ions incorporated into the NPs. As a main result, we have demonstrated that self-purification is the dominant mechanism that controls the doping in semiconductor QDs grown by the melting-nucleation synthesis approach due to the relatively high temperature that was used in thermal annealing of samples.

Circular polarization in a non-magnetic resonant tunneling device.

We have investigated the polarization-resolved photoluminescence (PL) in an asymmetric n-type GaAs/AlAs/GaAlAs resonant tunneling diode under magnetic field parallel to the tunnel current. The quantum well (QW) PL presents strong circular polarization (values up to -70% at 19 T). The optical emission from GaAs contact layers shows evidence of highly spin-polarized two-dimensional electron and hole gases which affects the spin polarization of carriers in the QW. However, the circular polarization degree in the QW also depends on various other parameters, including the g-factors of the different layers, the density of carriers along the structure, and the Zeeman and Rashba effects.