Russian Journal of Physical Chemistry B最新文献

Thin-film solar cells based on tin sulfide have captured attention in the field of photovoltaics. This semiconductor material, abundant and environmentally friendly, holds the potential to enable efficient solar cells and modules while remaining cost-effective, making it particularly well-suited for photovoltaic applications. In this research, SnS solar cells with interfaces of p-SnS/CdS and CdS/n-ZnO have been simulated using the SCAPS-1D software. Key parameters, such as the thickness of absorbing and dielectric layers, band gap, defect density, and interface defect density, are fine-tuned to maximize solar cell efficiency. The photovoltaic cell configuration adhered to the sequence p-SnS/CdS/n-ZnO, including the SnS absorber layer, the CdS buffer layer, and a ZnO window layer. Through meticulous parameter optimization and adjustments to layer thicknesses, the research yielded impressive results. These include a maximum efficiency of 7.55%, a short-circuit current of 24.53 mA/cm², a fill factor of 63.15%, and an open-circuit voltage of 0.49 V. Simulation studies examining changes in various solar cell parameters revealed that enhancing the thickness of the absorber layer is associated with improved efficiency. Furthermore, quantum efficiencies ranging from 90% to 100% were demonstrated at visible wavelengths (350–770 nm). This work presents a novel simulation-based optimization of SnS heterojunction solar cells, including a detailed study of interface and bulk defects. These findings provide fresh insight into the design of efficient SnS-based devices, a topic rarely addressed in previous numerical studies.

Composite materials based on an amorphous-crystalline polypropylene matrix and conductive carbon particles were obtained using melt technology. Samples were obtained in two form factors: 1D structure (fiber) and 2D structure (film). The influence of the type, shape and axial ratio of highly dispersed nanofillers on the physical properties and on the structure of a conducting cluster of composite materials in the form of 1D and 2D structures was studied.

For our research we obtained a composite nanomaterial consisting of Au-containing nanoparticles stabilized in a low-density polyethylene matrix by thermal decomposition of chloroauric acid. An investigation was performed on the characteristics of the resulting composites employing methods of transmission electron microscopy, X-ray diffraction, and EXAFS. The Au-containing nanoparticles were seen to have an average size of 50 nm, and the particle core has a crystalline structure close to that of bulk Au. An electron paramagnetic resonance (EPR) study showed that at low microwave power the EPR line had a virtually Lorentzian shape. At maximum power, though, the line shape differed significantly from the Lorentzian due to wide “wings” presence. The electrophysical properties of the resulting nanocomposites and their dependence on the filler concentration were also investigated. The study definitively established that the synthesized composites with gold-containing nanoparticles were characterized by diamagnetic susceptibility values that are lower than those of unfilled polyethylene, as well as non-zero magnetization values presenting in weak magnetic fields. The composite materials were also studied in terms of their biocidal properties.

Acetone, an elementary ketone with numerous applications, can be produced from isopropyl alcohol (IPA) through oxidation by a distinct oxidizing agent. The oxidation kinetics of IPA by N-Bromosuccinimide (NBS), facilitated by Ru(III), have been investigated in both the aqueous and cetyltrimethylammonium bromide (CTAB) micellar medium. The reaction’s progression was assessed by quantifying unreacted NBS iodometrically. Throughout the range of concentrations analyzed, the IPA oxidation demonstrates a fractional-order kinetics concerning both [IPA] and [Ru(III)], exhibits negative first-order reliance with respect to [HClO₄], and shows first-order dependence on [NBS]. The observed constancy in oxidation rate with the inclusion of electrolyte suggests a zero salt effect. The fractional order reliance on IPA and Ru(III) suggests that the catalyst and substrate form a complex prior to the rate-determining step. The results demonstrate that the NBS itself and [RuCl₅(H₂O)]²⁻ will be the most reactive species of NBS and Ru(III) in an acidic environment. The oxidation rate is markedly increased by Ru(III) (3.4 times) acting as a catalyst at ppm concentration. The micellar media of CTAB further accelerates the reaction rate by a factor of 3.6. Ru(III) and CTAB micelles synergistically enhanced the oxidation rate of IPA by sevenfold. A credible mechanism that corresponds with the kinetic findings has been emphasized, alongside an analysis of the Piszkiewicz model, to elucidate the apparent catalytic influence of CTAB micellar environments.

Aluminum-doped zinc oxide (AZO) thin films were successfully deposited onto glass substrates via the sol-gel dip-coating technique. The impact of film thickness on their structural, morphological, optical, and electrical properties was systematically examined using X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), Hall-effect measurements, UV–Visible spectroscopy, and photoluminescence (PL) analysis. XRD results confirmed that all films crystallized in the hexagonal wurtzite phase, exhibiting a strong preferential orientation along the c-axis. An increase in film thickness led to enhanced crystallinity, as evidenced by the rising intensity of the (002) diffraction peak and the growth in crystallite size. SEM and AFM analyses revealed that both grain size and surface roughness increased with film thickness, reflecting the evolution of surface morphology. Electrical characterization showed that the thinnest film exhibited the lowest resistivity and highest carrier concentration and mobility, while thicker films displayed a decline in electrical performance. Optical measurements indicated high average transmittance (76.9–81.1%) across the visible spectrum, which gradually decreased with increasing thickness. Moreover, a slight redshift in the absorption edge was observed, corresponding to a reduction in the optical band gap. PL spectra revealed two main emission bands in the UV-blue and blue-green regions (375–550 nm). With increasing thickness, a noticeable decrease in PL intensity and a redshift of the UV emission band were observed, consistent with the narrowing of the optical band gap. These findings highlight the significant influence of thickness on the structural and optoelectronic performance of AZO thin films.

From perturbation theory and the superposition model, the zero field splitting parameters for the Mn²⁺ incorporated crystals of ScPO₄ are obtained. With local distortion in the calculation, the estimated parameters fairly match the experimental ones. Theoretical evidence corroborates the experimental conclusion that the Mn²⁺ ion substitutes at the Sc³⁺ site in ScPO₄. The crystal’s optical spectra are obtained by diagonalizing total Hamiltonian in the intermediate crystal field, using the crystal field parameters evaluated from the superposition model and the crystal field analysis program. The calculated and experimental band positions match well. Consequently, the experimental results are verified by the theoretical analysis.

Contaminants in water are becoming a greater hazard; therefore, both economical and effective adsorbents hold the key to removing pollutants and protecting our most valuable resource. This study employed three adsorbents—Bentonite clay, corn leaves, and cement crumbs—to remove the colour methylene blue from water solutions. The adsorption equilibrium isotherms of methylene blue are related to established isotherm equations such as Langmuir, Freundlich, Temkin, Elovich, Dubinin–Radushkevich, and Flory–Huggins models. The adsorption data showed a better fit with the Freundlich isotherm. Bentonite clay exhibited greater adsorption capabilities than corn leaves and cement crumbs. The highest removal efficiency (85.3%) was obtained with cement crumbs. The impact of operating conditions, such as the initial dye concentration and temperature, was investigated. The adsorbent’s ability to remove increased as the initial concentration increased. The thermodynamic analysis demonstrated that the adsorption process occurred spontaneously. Releasing heat and the negative value of ΔS° point to the strong attraction between molecules and the adsorbent surface. This investigation demonstrated that the newly developed adsorbent exhibits promising potential as a suitable choice for certain samples. The experiment concluded that Bentonite clay, corn leaves, and cement crumbs are efficient in removing organic dye, particularly methylene blue, leading to a notable decrease in colour.

Particular attention is paid to evaluating the encapsulation of transition metals (TMs) of chromium (Cr), manganese (Mn), cobalt (Co), copper (Cu), zinc (Zn), molybdenum (Mo), cadmium (Cd), and tungsten (W) inside the boron nitride (BN) nanocage based on charge density differences (CDD), the partial/overlap partial and total density of states (PDOS/OPDOS and TDOS), and Localized orbital locator (LOL). BN nanocage was designed in the existence of TMs. The charge density analysis for BN after TM capture has shown the Bader charge of –1.201, –0.304, –0.418, –0.430, –1.160, –0.447, –1.329, –0.434 coulomb for BN(Cr), BN(Mn), BN(Co), BN(Cu), BN(Zn), BN(Mo), BN(Cd), BN(W) complexes, respectively. Therefore, BN(Cr) and BN(Zn) have been shown to have more negative charge fluctuation through complex formation. The interaction state between contaminants and BN-based compounds are surface complexation and electrostatic interactions. This research article is beneficial to further comprehend the interactions of contaminants with BN-based compounds, which is also helpful for the improvement of BN-based compounds and potential areas for future applications in environmental treatment. The toxic metal elements–adsorbed might be applied to design and expand the optoelectronic specifications of BN-based materials for generating photoelectric instruments toward soil purification.

Ibuprofen is a widely used nonsteroidal anti-inflammatory drug. However, it has side effects that may be related to the influence of ibuprofen on the lipid component of cell membranes. Therefore, the behavior of ibuprofen in lipid bilayers has been widely investigated using various methods. Information on the location of ibuprofen in membranes are obtained using magnetic resonance spectroscopy with spin-labelled ibuprofen molecules. However, the question remains whether the results obtained are consistent with those corresponding to unlabeled ibuprofen? Using molecular dynamics (MD) simulations, we make such a comparison for ibuprofen with the spin label TEMPOL in a POPC bilayer, both in its pure form and in the presence of 20% cholesterol. We show that at relatively low concentrations, around 3% Drug/Lipid ratio, and a temperature of 310 K, the spin label has little effect on the distribution of ibuprofen in the bilayer, despite its relatively large size and ability to form additional hydrogen bonds.

The paper presents the study of two types of composite materials containing copper micro- and nanoparticles in a polyethylene matrix. Two types of copper-containing fillers were used to prepare the composites: microparticles with an average size of 3.5 μm; nanoparticles of an average size of 13 nm with a core-shell structure. The study of the temperature dependence of the electrical conductivity of copper microparticles at fixed pressures showed that the shell formed on their surface, consisting of copper oxide, exhibits a semiconducting character. Additionally, the conductivity and static permittivity of polyethylene infused with copper nano- and microparticles were examined near the percolation threshold. Discrepancies emerged between experimental findings and predictions of the modern inhomogeneous systems theory at conductivity levels below a certain threshold. In the composites with copper nanoparticles located below the percolation threshold, an additional influence on both electrical conductivity and permittivity was observed. The reasons for this effect are discussed here simultaneously taking into account the spatial structure of the hierarchical model for composite materials proposed by the scientific group of I. Balberg.