Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSnBr Halide Obtained by Mechanochemistry.

Metal halide perovskites with a two-dimensional structure are utilized in photovoltaics and optoelectronics. High-crystallinity CsSnBr specimens have been synthesized via ball milling. Differential scanning calorimetry curves show melting at 553 K (endothermic) and recrystallization at 516 K (exothermic).

Structural Features and Optical Properties of All-Inorganic Zero-Dimensional Halides CsPbBrI Obtained by Mechanochemistry.

Despite the great success of hybrid CHNHPbI perovskite in photovoltaics, ascribed to its excellent optical absorption properties, its instability toward moisture is still an insurmountable drawback. All-inorganic perovskites are much less sensitive to humidity and have potential interest for solar cell applications. Alternative strategies have been developed to design novel materials with appealing properties, which include different topologies for the octahedral arrangements from three-dimensional (3D, e.

KNbO photoelectrode for DSSC: a structural, optical and electrical approach.

In this work, we present the potassium niobate (KNbO) nanoparticles as a suitable mesoporous photoelectrode for dye-sensitized solar cells (DSSCs). The KNbO particles were synthesized by the microwave-assisted hydrothermal method using mild conditions and characterized by SEM, XRD, Raman, and UV-Vis diffuse reflectance. The particles presented a pyramidal tower-like shape with an orthorhombic structure and an indirect bandgap of (3.

Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation.

Gold and silver subnanoclusters with few atoms are prominent candidates for catalysis-related applications, primarily because of the large fraction of lower-coordinated atoms exposed and ready to interact with external chemical species. However, an in-depth energetic analysis is necessary to characterize the relevant terms within the molecular adsorption process that can frame the interactions within the Sabatier principle. Herein, we investigate the interaction between Ag and Au subnanoclusters (clu, n = 2-7) and N , NO, CO, and O molecules, using scalar-relativistic density functional theory calculations within van der Waals D3 corrections.

Detailed Structural Features of the Perovskite-Related Halide RbPbI for Solar Cell Applications.

All-inorganic lead halide perovskites like CsPbBr, CsPbI, or RbPbI are good replacements for the classical hybrid organic-inorganic perovskites like CHNHPbI, susceptible to fast degradation in the presence of humid air. They also exhibit outstanding light absorption properties suitable for solar energy applications. Here, we describe the synthesis of RbPbI by mechanochemical procedures with green credentials, avoiding toxic or expensive organic solvents; this specimen exhibits excellent crystallinity.

Unveiling the Structural Behavior under Pressure of Filled MCoSb (M = K, Sr, La, Ce, and Yb) Thermoelectric Skutterudites.

Skutterudite-type compounds based on □CoSb pnictide are promising for thermoelectric application due to their good Seebeck values and high carrier mobility. Filling the 8 voids (in the cubic space group 3̅) with different elements (alkali, alkali earth, and rare earth) helps to reduce the thermal conductivity and thus increases the thermoelectric performance. A systematic characterization by synchrotron X-ray powder diffraction of different M-filled CoSb (M = K, Sr, La, Ce, and Yb) skutterudites was carried out under high pressure in the range ∼0-12 GPa.

Quantitative evaluation of the surface stability and morphological changes of CuO particles.

CuO low-index surfaces periodic models have been simulated based on density functional theory. The calculated surfaces energies allowed estimating the morphology by means of the Wulff theorem as well as the investigation of possible paths of morphological changes. Therefore, systematic morphology diagrams and change paths according to the energy modulation in relation to the surfaces stabilizations were elaborated.

α-AgZnWO (0 ≤ x ≤ 0.25) Solid Solutions: Structure, Morphology, and Optical Properties.

A theoretical study was elaborated to support the experimental results of the Zn-doped α-AgWO. Theses α-AgZnWO (0 ≤ x ≤ 0.25) solid solutions were obtained by coprecipitation method.

Effects of chemical substitution on the structural and optical properties of α-Ag2-2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions.

In this work, we investigated the effects of chemical substitution on the structural, electronic, and optical properties of α-Ag2-2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions prepared by a facile microwave-assisted hydrothermal method. The results showed that the increase of Ni concentration in α-Ag2WO4 microcrystals as a host matrix caused a morphological transformation and a shift of the electronic and optical properties.

Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations.

Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related properties. Faceted polyhedral crystals and nanocrystals expose well-defined crystallographic planes depending on the synthesis method, which allow for thoughtful investigations into structure-reactivity relationships under practical conditions.

Europium doped zinc sulfide: a correlation between experimental and theoretical calculations.

This paper presents the correlation among electronic and optical property effects induced by the addition of different concentrations of europium (Eu3+) in zinc sulfide (ZnS) by microwave-assisted solvothermal (MAS) method. A shift of the photoluminescence (PL) emission was observed with the increase of Eu3+. The periodic DFT calculations with the B3LYP hybrid functional were performed using the CRYSTAL computer code.

Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation.

In this work, we utilise a combination of theory, computation and experiments to understand the early events related to the nucleation of Ag filaments on α-Ag2WO4 crystals, which is driven by an accelerated electron beam from an electron microscope under high vacuum. The growth process and the chemical composition and elemental distribution in these filaments were analysed in depth at the nanoscale level using TEM, HAADF, EDS and XPS; the structural and electronic aspects were systematically studied in using first-principles electronic structure theory within QTAIM framework. The Ag nucleation and formation on α-Ag2WO4 is a result of the order/disorder effects generated in the crystal by the electron-beam irradiation.

Potentiated electron transference in α-Ag2WO4 microcrystals with Ag nanofilaments as microbial agent.

This study is a framework proposal for understanding the antimicrobacterial effect of both α-Ag2WO4 microcrystals (AWO) synthesized using a microwave hydrothermal (MH) method and α-Ag2WO4 microcrystals with Ag metallic nanofilaments (AWO:Ag) obtained by irradiation employing an electron beam to combat against planktonic cells of methicillin-resistant Staphylococcus aureus (MRSA). These samples were characterized by X-ray diffraction (XRD), FT-Raman spectroscopy, ultraviolet visible (UV-vis) measurements, field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), and high resolution transmission electron microscopy (HRTEM). The results reveal that both AWO and AWO:Ag solutions have bacteriostatic and bactericidal effects, but the irradiated sample is more efficient; i.

Photocatalytic activity of semiconductor sulfide heterostructures.

This paper reports a theoretical and experimental study of the heterostructure photocatalytic activity in a CdS or ZnS and CdS@ZnS decorated system prepared by a microwave assisted solvothermal (MAS) method. A theoretical model of the decorated system was created in order to analyze the electronic transition mainly in their interface. The results show that CdS and ZnS interfaces produce an electron charge transfer from the CdS electron-populated clusters to the ZnS hole-populated clusters which helps to enhance the photocatalytic activity of the CdS@ZnS decorated system.