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Investigations on the quantum chemical studies and physico-chemical properties of an opto-electronic material 1-Allyl-2-Aminopyridine-1-ium bromide
摘要： In the present work, the dual approach of quantum chemical studies and experimental characterizations of the title compound 1-Allyl-2-Aminopyridine-1-ium bromide (1A2APB) were carried out for the first time. The molecular geometry of 1A2APB was optimized by density functional theory (DFT) using B3LYP/6-311++G (d,p) basis set. The optimized geometric structural parameters were compared with the experimental findings and discussed. The dipole moment (μ) and first hyperpolarizability (β) were calculated to predict the NLO behavior. The frontier molecular orbital (FMO), molecular electrostatic potential (MESP), Mulliken atomic charge and thermodynamic properties were investigated to get a better insight of the molecular properties. Stability of the compound arising from hyper-conjugative interactions, intra-molecule re-hybridization and charge delocalization within the molecule were analyzed using NBO analysis. Further, 1A2APB was synthesized and good quality single crystals were grown by slow evaporation technique. Studies such as microanalysis and powder XRD were performed to ascertain material composition and phase respectively. The various characteristic functional groups were identified through FT-IR spectroscopic analyses. The NLO efficiency was measured to be about greater than 5 times that of standard KDP. Thermal behaviors were explored by the simultaneous TG/DTA-DSC thermograms. The UV–Vis–NIR spectral data and fluorescence spectrum were recorded to explore the optical transmission and emission properties respectively. The dielectric properties were evaluated as a function of frequency at various temperatures. The photoconducting nature was analyzed through photoconductivity measurement. The Vicker’s microhardness test was performed at room temperature from which the mechanical stability was analyzed through the classical Meyer’s relation.
关键词： Photoconductivity,Powder XRD analysis,DFT calculations,Organic materials,Non-linear optics,Crystal growth
更新于2025-09-23 15:23:52
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Fabrication of Interconnected Plasmonic Spherical Silver Nanoparticles with Enhanced Localized Surface Plasmon Resonance (LSPR) Peaks Using Quince Leaf Extract Solution
摘要： Interconnected spherical metallic silver nanoparticles (Ag NPs) were synthesized in the current study using a green chemistry method. The reduction of silver ions to Ag NPs was carried out with low-cost and eco-friendly quince leaves. For the first time, it was confirmed that the extract solution of quince leaves could be used to perform green production of Ag NPs. Fourier transform infrared spectroscopy (FTIR) was conducted to identify the potential biomolecules that were involved in the Ag NPs. The results depicted that the biosynthesis of Ag NPs through the extract solution of quince leaf was a low-cost, clean, and safe method, which did not make use of any contaminated element and hence, had no undesirable effects. The majority of the peaks in the FTIR spectrum of quince leaf extracts also emerged in the FTIR spectrum of Ag NPs but they were found to be of less severe intensity. The silver ion reduction was elaborated in detail on the basis of the FTIR outcomes. In addition, through X-ray diffraction (XRD) analysis, the Ag NPs were also confirmed to be crystalline in type, owing to the appearance of distinct peaks related to the Ag NPs. The creation of Ag NPs was furthermore confirmed by using absorption spectrum, in which a localized surface plasmon resonance (LSPR) peak at 480 nm was observed. The LSPR peak achieved in the present work was found to be of great interest compared to those reported in literature. Field emission scanning electron microscopy (FESEM) images were used to provide the morphology and grain size of Ag NPs. It was shown from the FESEM images that the Ag NPs had interconnected spherical morphology.
关键词： FESEM study,FTIR study,XRD analysis,UV–Vis absorption,quince leave,silver nanoparticles
更新于2025-09-12 10:27:22
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Tuning the optical properties of ZnO:Cd by doping La and Y
摘要： Zinc oxide doped with Cadmium and rare earth elements synthesized by solgel auto combustion route is reported in this work. The studies have been carried out to analyze the structural, morphological and optical properties of Cd doped ZnO and rare earth doped ZnCdO. The XRD analysis reveals that the addition of rare earth impurity decreases the particle size of ZnCdO. La doped ZnCdO has the least particle size among the samples of ZnCdO and rare earth doped ZnCdO. The morphological changes due to the addition of rare earth impurities have been found. Samples of La doped ZnCdO shows a pillar like morphology. The hexagonal structures are prominently seen in the SEM micrographs of the samples of ZnCdO. The UV-Visible spectral analyses show that the bandgap reduces when ZnCdO is doped with the rare earth impurities. The photoluminescence spectra show the broad spectrum in visible region exhibited by ZnO and a scanty UV emission. The UV emission of rare earth doped samples decreases due to the destruction in the crystal structure. The rare earth doped ZnCdO shows a small peak in green emission that decreases when rare earth impurities are doped. There is a uniform spectral response other than a small Gaussian like green peak. The overall analyses show that the samples can be used in optoelectronic applications to work in the visible region.
关键词： rare earth elements,structural properties,optical properties,UV-Visible spectral analyses,Cadmium,SEM micrographs,photoluminescence spectra,XRD analysis,Zinc oxide,solgel auto combustion,morphological properties
更新于2025-09-09 09:28:46