This research examines the electrical, optical, and structural properties of zinc oxide (ZnO) and tin(IV) oxide (ZnO)1-x (SnO2)x composite thin films made by pulsed laser deposition, as well as the impact of composition concentration. The structural study of (ZnO)1-x (SnO2)x composites and thin films was conducted by X-ray analysis (XRD). Optical properties were investigated by UV–Vis infrared spectroscopy. The structural analysis revealed that all prepared thin-film composites were polycrystalline, exhibiting both hexagonal wurtzite and tetragonal phases for pure ZnO and SnO2, as well as a mixture of both phases for x=0.2 and 0.4. In contrast, the SnO2 phase was predominant for x=0.6 and 0.8. The increase in crystal size in the (

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

This work focuses on the preparation of pure nanocrystalline SnO2 and SnO2:Cu thin films on cleaned glass substrates utilizing a sol-gel spin coating and chemical bath deposition (CBD) procedures. The primary aim of this study is to investigate the possible use of these thin films in the context of gas sensor applications. The films underwent annealing in an air environment at a temperature of 500 ^◦C for duration of 60 minutes. The thickness of the film that was deposited may be estimated to be around 300 nm. The investigation included an examination of the structural, optical, electrical, and sensing characteristics, which were explored across various preparation circumstances, specifically focusing on varied

The existing investigation explains the consequence of irradiation of violet laser on the structure properties of MawsoniteCu₆Fe₂SnS₈ [CFTS] thin films. The film was equipped by the utilization of semi-computerized spray pyrolysis technique (SCSPT), it is the first time that this technique is used in the preparation and irradiation using a laser. when the received films were processed by continuous red laser (700 nm) with power (>1000mW) for different laser irradiation time using different number of times a laser scan (0, 6, 9, 12, 15 and 18 times) with total irradiation time (0,30,45,60,75,90 min) respectively at room temperature.. The XRD diffraction gave polycrysta

Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S