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Structural, optical and photoluminescence studies of sol-gel synthesized pure and iron doped TiO2 photocatalysts
摘要： Pure and Iron doped TiO2 nanoparticles were synthesized using the sol-gel method. These materials were characterized by X-ray diffractometer (XRD), high-resolution transmission electron microscope (HR-TEM), scanning electron microscope (SEM), Energy dispersive X-ray (EDX), UV-Vis diffuse reflectance spectroscopy (DRS), Fourier-transform infrared (FTIR), Raman and fluorescence spectrometer. XRD analysis revealed that all the samples were a single phase with anatase nanocrystallite structures. The crystallite size of titania reduced from 9.64 nm to 7 nm with Fe doping. The HRTEM images of the TiO2 and 3% Fe doped TiO2 have revealed that all the particles have a spherical shape with an average particle size of 10 nm and 8 nm respectively. The characteristic peak at 482 cm-1 of the Ti–O bond stretching vibrations can be evidently observed from FTIR analysis. The Raman blue shift was found in the Fe doped TiO2 samples. Fe-doped TiO2 nanoparticles showed a significant red-shift in band edge as compared with pure TiO2 nanoparticles. The redshift of band gap was detected in Fe doped TiO2 nanoparticles. The photoluminescence (PL) emission intensity of Fe doped TiO2 nanoparticles decreases with an increase in Fe doping concentration. The photocatalytic efficiencies of the Fe-doped TiO2 nanoparticles have shown a strong photocatalytic activity (PCA) response. At constant irradiation time, the Fe-doped titania nanoparticles display more catalytic activity compared to undoped TiO2. The photodegradation efficiencies typically decline with an increase in the concentration of Fe+3 doping for the decolorization of methylene blue (MB) under visible light irradiation.
关键词： band gap,Raman modes,photocatalytic activity,TiO2 nanoparticles,methylene blue,PL emission
更新于2025-11-21 11:18:25
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Band gap engineered zinc oxide nanostructures <i>via</i> a sol–gel synthesis of solvent driven shape-controlled crystal growth
摘要： A reliable sol–gel approach, which combines the formation of ZnO nanocrystals and a solvent driven, low shape-controlled, crystal-growth process to form well-organized ZnO nanostructures at temperature is presented. The sol of ZnO nanocrystals showed shape-controlled crystal growth with respect to the solvent type, resulting in either nanorods, nanoparticles, or nanoslates. The solvothermal process, along with the solvent polarity facilitate the shape-controlled crystal growth process, augmenting the concept of a selective adhesion of solvents onto crystal facets and controlling the final shape of the nanostructures. The XRD traces and XPS spectra support the concept of selective adhesion of solvents onto crystal facets that leads to yield different ZnO morphologies. The shift in optical absorption maxima from 332 nm in initial precursor solution, to 347 nm for ZnO nanocrystals sol, and finally to 375 nm for ZnO nanorods, evidenced the gradual growth and ripening of nanocrystals to dimensional nanostructures. The engineered optical band gaps of ZnO nanostructures are found to be ranged from 3.10 eV to 3.37 eV with respect to the ZnO nanostructures formed in different solvent systems. The theoretical band gaps computed from the experimental XRD spectral traces lie within the range of the optical band gaps obtained from UV-visible spectra of ZnO nanostructures. The spin-casted thin film of ZnO nanorods prepared in DMF exhibits the electrical conductivity of 1.14 × 10?3 S cm?1, which is nearly one order of magnitude higher than the electrical conductivity of ZnO nanoparticles formed in hydroquinone and ZnO sols. The possibility of engineering the band gap and electrical properties of ZnO at nanoscale utilizing an aqueous-based wet chemical synthesis process presented here is simple, versatile, and environmentally friendly, and thus may applicable for making other types of band-gap engineered metal oxide nanostructures with shape-controlled morphologies and optoelectrical properties.
关键词： electrical conductivity,ZnO nanostructures,optical band gap,shape-controlled crystal growth,sol–gel synthesis
更新于2025-11-19 16:56:42
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Correlation between the morphology and the opto-electronic and electrical properties of organometallic halide perovskite (CH<sub>3</sub>NH<sub>3</sub>MH<sub>3</sub>) thin films
摘要： Organometallic halide perovskites are emerging as a promising class of materials for optoelectronic applications. Crystal morphology is important for improving the organic-inorganic lead halide perovskite semiconductor property in optoelectronic, electrical and photovoltaic devices. It is thus important to investigate how the changes in crystal morphology affect the semiconductor behavior. This work presents a study that was carried out to assess the relationship between different deposition methodologies and the opto-electronic and electrical properties of the resultant organometallic halide perovskite thin films. Herein, single step solution deposition method and two step solution deposition methods have been used to deposit perovskite thin films. The structure and morphology of perovskite was controlled by changing concentration, annealing temperatures and dip coating times. From the study, prepared films showed different morphologies as the concentration, annealing temperatures and dip coating times were varied. Optical band gap energies of 2.23 eV, 2.13 eV and 2.09 eV were obtained for samples prepared by single step solution deposition method and 1.57 eV, 1.55 eV and 1.52 eV for two step solution deposition method. The sheet resistance values decreased with an increase in concentration, annealing temperatures and dip coating times. The decrease in optical band gap energy and sheet resistances are excellent properties for high performance photovoltaic devices.
关键词： Perovskite,sheet resistivity,activation energy,band gap,sheet resistance,spectroscopy
更新于2025-11-19 16:56:35
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Time-dependent DFT and experimental study on visible light photocatalysis by metal oxides of Ti, V and Zn after complexing with a conjugated polymer
摘要： Density Functional Theory (DFT) and Time Dependent (TD)-DFT studies predict substantial modifications in optical properties of Transition Metal Oxides (TMOs) of Ti, V and Zn by complexing them with conjugated polymer polythiophene (PTh). The TMO nanostructures were synthesized and their complexes with polymers were fabricated using a chemical oxidative polymerization method. Coating of the TMOs with PTh and the nano-dimensional nature of the samples was confirmed by various morphological investigations such as infrared (IR), X-ray di?ractographs (XRD), High Resolution Transmission Electron Microscopy (HR-TEM) and field emission scanning electron microscopy (FE-SEM) techniques. The prepared samples were found to be a visible light driven photocatalyst. The sensitization of the complexes has been explained in terms of relative ordering of frontier orbitals of PTh and the TMO, and PTh qualified as an e?cient photosensitizer for all three metal oxides on the basis of its electronic characteristics. Since the Highest Occupied Molecular Orbital (HOMO) of PTh lies well between the band gap of all three TMOs, the electron transfer from donor (PTh) to acceptor (TMO) is facilitated. The appreciable red shift in the absorption spectrum and decrease in the optical band gap calculated by Tauc’s plot confirmed substantial reduction in the band gap of the formed complex in comparison to their bare counterparts. The isodensity plots established the PTh–TMO complexes as donor acceptor complexes and intermolecular charge transfer quantified the electron transfer from PTh (donor) to the TMOs (acceptor).
关键词： conjugated polymer,TD-DFT,visible light,metal oxides,DFT,photocatalysis,polythiophene,band gap tuning
更新于2025-11-14 17:04:02
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Compositional dependence of properties in calcium substituted sodium borophosphate glasses containing $${\hbox {VO}}^{2+}$$ VO 2 + ions
摘要： Synthesis of calcium-substituted sodium borophosphate glasses with compositions xCaO ? (30 ? x)Na2O ? 35B2O3 ? 35P2O5 (x = 0, 2, 5, 7 and 10 mol%, abbreviated as CNVx) containing additional 1.0 mol% of V2O5 following a melt-quench method has been carried out. Different analytical techniques viz. wide angle X-ray diffraction (to con?rm non-crystalline nature), ultraviolet–visible spectroscopy (for optical band gap analysis), infrared absorption spectroscopy (for structural analysis) and differential thermal analysis (to evaluate characteristic temperatures) were employed to characterize the synthesized compositions. The optical band gap is calculated for both indirect allowed and indirect forbidden transitions. The values of the band gap decrease with increasing concentration of CaO (from 5 to 10 mol%) at the cost of Na2O. The cut-off wavelength and Urbach’s energy are determined from the optical absorption spectra and were related to the structural changes occurring in these glasses with an increase in CaO content. The results obtained from Fourier-transform infrared studies con?rm that V2O5 and CaO play the role of network modi?er oxides. Also, the signi?cant shifting in IR bands with an increase in CaO content in the glass matrix suggests the formation of a new boron–oxygen ring. From differential scanning calorimetry measurements it is observed that substitution leads to the increase in natural bond orbitals, high degree cross-linking and thus strengthens the glass network. Glass transition temperature (Tg) is found to increase from 483 to 522?C. Electrical and dielectric properties are analysed using dc conductivity and impedance spectroscopy. Using impedance spectroscopy, different dielectric parameters i.e. dielectric loss (ε(cid:4)), electrical modulus (M ?) and ac conductivity (σac) etc. are evaluated as a function of frequency, temperature and composition. The frequency dependence of impedance exhibits the non-Debye relaxation behaviour and the total conductivity obeys Jonscher’s power law.
关键词： Jonscher’s power law,impedance spectroscopy,Band gap,differential thermal analysis
更新于2025-11-14 14:48:53
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Enhancing light absorption by colloidal metal chalcogenide quantum dots <i>via</i> chalcogenol(ate) surface ligands
摘要： Chemical species at the surface (ligands) of colloidal inorganic semiconductor nanocrystals (QDs) markedly impact the optoelectronic properties of the resulting systems. Here, post-synthesis surface chemistry modification of colloidal metal chalcogenide QDs is demonstrated to induce both broadband absorption enhancement and band gap reduction. A comprehensive library of chalcogenol(ate) ligands is exploited to infer the role of surface chemistry on the QD optical absorption: the ligand chalcogenol(ate) binding group mainly determines the narrowing of the optical band gap, which is attributed to the np occupied orbital contribution to the valence band edge, and mediates the absorption enhancement, which is related to the π-conjugation of the ligand pendant moiety, with further contribution from electron donor substituents. These findings point to a description of colloidal QDs that may conceive ligands as part of the overall QD electronic structure, beyond models derived from analogies with core/shell heterostructures, which consider ligands as mere perturbation to the core properties. The enhanced light absorption achieved via surface chemistry modification may be exploited for QD-based applications in which an efficient light-harvesting initiates charge carrier separation or redox processes.
关键词： colloidal metal chalcogenide quantum dots,light absorption,optoelectronic properties,surface ligands,band gap reduction
更新于2025-10-22 19:40:53
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Tin( <scp>ii</scp> ) thiocyanate Sn(NCS) <sub/>2</sub> – a wide band gap coordination polymer semiconductor with a 2D structure
摘要： Semiconductors based on tin(II) show promising hole-transport characteristics due to the 5s electrons that form the valence band. In this paper, we report the synthesis and comprehensive characterization of tin(II) thiocyanate [Sn(NCS)2] and identify it as a novel transparent coordination polymer semiconductor. The single crystal X-ray analysis reveals covalently-bonded 1D polymeric chains that form a 2D structure through Sn–S tetrel bonds. Density functional theory calculations also confirm the importance of the van der Waals interactions between the 2D sheets. Furthermore, we show that the s character of Sn(II) is maintained at the top of the valence band, resulting in dispersed states with a small hole effective mass. The coordination with NCS ligands also leads to a conduction band which is high in energy, giving rise to a wide band gap and excellent transparency in the visible spectrum. This is the first report on the electronic properties of Sn(NCS)2 which highlights the potential of developing new transparent semiconductors based on thiocyanate coordination polymers.
关键词： hole transport,band gap,tin(II) thiocyanate,transparent,semiconductor,coordination polymer
更新于2025-10-22 19:40:53
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An experimental and theoretical study of the structural ordering of the PTB7 polymer at a mesoscopic scale
摘要： Our extensive study based on optoelectronic and electric measurements (which consisted of: UV-Vis absorption, photoluminescence, surface photovoltage measurement, charge extraction by linearly increasing voltage, and energy-resolved electrochemical impedance spectroscopy) revealed the fundamental role of the thickness of the formation of intra- and interchain interaction in poly({4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl}) (PTB7) films. We have shown that the final optoelectronic and electronic properties of PTB7 films are governed by the structural ordering development of the transition from nano- to submicroscale. The ordering of polymer chains and competition between the formation of J- and H-aggregates results in a non-trivial dependence of luminescence, exciton diffusion length, transport band gap, and defect concentration. According to a theoretical analysis, the driving forces responsible for the observed phenomena are associated with the thickness threshold dependence of the thin film drying mode which can proceed with or without the polymer skin formation on the surface of forming film.
关键词： low band-gap,thickness dependences,Conjugated polymers
更新于2025-10-22 19:40:53
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Novel solid polymer electrolyte based on PMMA:CH3COOLi effect of salt concentration on optical and conductivity studies
摘要： Novel solid polymer electrolyte (SPE) films based on poly(methyl methacrylate) (PMMA) and lithium acetate (CH3COOLi) with different weight ratios of PMMA:CH3COOLi wt% (60:40, 70:30, 80:20 wt%) were prepared by solution casting technique. XRD analysis confirmed the amorphous nature of Li–PMMA SPE films. FTIR analysis revealed the structural changes in polymer by complexation with Li salt. From the optical absorbance studies, the value of lowest energy band gap was found to be 3.06 eV for the composition, PMMA:CH3COOLi (60:40 wt%). From AC impedance studies, the highest value of ionic conductivity 8.21 × 10?5 S/cm at 303 K for the SPE film PMMA:CH3COOLi (60:40 wt%) is observed compared to the reported literature. From the results of Li–PMMA SPE film with high ionic conductivity, it is a promising material for the application of solid-state battery.
关键词： Band gap,Ionic conductivity,Dielectric measurements,Li–PMMA SPE
更新于2025-09-23 15:23:52
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Band gap analysis of periodic structures based on cell experimental frequency response functions (FRFs)
摘要： An approach is proposed to estimate the transfer function of the periodic structure, which is known as an absorber due to its repetitive cells leading to the band gap phenomenon. The band gap is a frequency range in which vibration will be inhibited. A transfer function is usually performed to gain band gap. Previous scholars regard estimation of the transfer function as a forward problem assuming known cell mass and stiffness matrices. However, the estimation of band gap for irregular or complicated cells is hardly accurate because it is difficult to model the cell exactly. Therefore, we treat the estimation as an inverse problem by employing modal identification and curve fitting. A transfer matrix is then established by parameters identified through modal analysis. Both simulations and experiments have been performed. Some interesting conclusions about the relationship between modal parameters and band gap have been achieved.
关键词： Band gap,Periodic structure,Transfer matrix,Parameter identification,Modal analysis
更新于2025-09-23 15:23:52