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Hydrochloric acid-doped poly(ortho-anthranilic acid-co-para-nitroaniline) [PoApNA] is synthesized by oxidative polymerization using ferric chloride in acidic aqueous medium. The chemical structure of resulting doped copolymer was characterized by different techniques including Fourier transform infrared (FT-IR) spectroscopy, UV–visible spectroscopy, x-ray powder diffraction (XRD) and scanning electron microscopy. A thin film with ≅ 200 nm is fabricated from the considered doped copolymer by spin coatiue. Density functional theory and its molecular property implementations for [PoApNA] is reported. The developed theoretical parameters are applied for the calculations of molecular structures, FT-IR, Raman vibration, vibrational energies, and XRD. The optical band transitions are calculated by directly allowed transitions with energy gap values. A matrix model of a single oscillator is analyzed to conclude the core dispersion factors. The results of the optical characteristics confirm a thin film from [PoApNA]TF constructed heterojunction can be utilized as a solar cell and transistors.

Doped-poly (aniline-co-para-nitroaniline) (PAN4NA) with a sphere-shaped was synthesized in high acidic medium (pH = 0.55) at room temperature using a facile method. The ratio between aniline and 4-nitro aniline monomer is 1:1. The molecular structure and surface morphology of the resulting doped PAN4NA are described by different techniques including FTIR, XRD and SEM. Quantum chemical calculations for PAN4NA copolymer and their functional groups were carried out using Density Functional Theory (DFT) based reactivity descriptors such as electronegativity (χ), and softness (σ). Thin films of doped PAN4NA were successfully fabricated by spin coating technique. The resulting copolymer thin film was investigated by AFM. Au/PAN4NA/p-Si/Al heterojunction diodes were fabricated. The I-V(Dark) and capacitance–voltage characteristics were applied. Photovoltaic features of Au/PAN4NA/p-Si/Al heterojunction at various intensities of white light illumination were studied. Under optimized conditions, the fabricated planar hybrid heterojunction solar cells with 95 ± 10 nm of the doped PAN4NA film exhibited a power conversion efficiency (η) of ∼5.91% and fill factor of up to 19.77% at 100 mW/cm2 illumination. On the other hand, the relatively small FF and Rs of the designated devices increased with increasing of the temperature.

The spin coating technique has been utilized to deposit good adhesion successfully and highly uniform [DPP-Zn(Cl)2(H2O)2], [DPPA-Zn(Cl)2(H2O)2] and [DPPA-Zn-MR(Cl)(H2O)] thin films. The fabricated film thicknesses ranged from 100 to 150 nm. The molecular structure characteristics of compounds have been investigated by FT-IR, 1H NMR, and FAB-Mass spectroscopic. The structural and morphological properties of [DPP-Zn(Cl)2(H2O)2], [DPPA-Zn(Cl)2(H2O)2] and [DPPA-Zn-MR(Cl)(H2O)] thin films were examined by X-ray diffraction (XRD), and scanning electron microscope (SEM), respectively. According to the density functional calculations (DFT) results, the interaction of the zinc complexes conforms to lose associations, the interaction energies for all complexes in the matrix. The bonding mechanism of the zinc complexes includes both σ-dative and π-back bonding components. The measured optical properties of [DPP-Zn(Cl)2(H2O)2], [DPPA-Zn(Cl)2(H2O)2] and [DPPA-Zn-MR(Cl)(H2O)] thin films such as transmittance (T), absorbance (A) and reflectance (R) in UV-vis-NIR spectrum has been used to calculate optical features at room temperatures. The electrophilicity index (ω) of this zinc complexes are ≅ 10.86–13.84. These are significant interesting quantum chemical characteristics. The transparency of the complexes is within the range of ≅ 85–90% in the visible range. The optical band gap (Ego) of [DPP-Zn(Cl)2(H2O)2], [DPPA-Zn(Cl)2(H2O)2] and [DPPA-Zn-MR(Cl)(H2O)] thin films were estimated by DFT and they found to be 1.045, 0937 and 0.736 eV, respectively. The refractive index (n) and the single oscillator energy (Eo) were discussed by the single oscillator Wemple–Didomenico (WD) model. The high accuracy of the novel zinc complexes along with its appropriate optical band gap enabled us to build an efficient visible-blind UV-photodetector, indicating its potential in optoelectronic applications.

In this paper, cobalt as divalent and chromium as trivalent ion layered double hydroxide was prepared in the absence and in the presence acetamide as organic molecule template by using co-precipitation method in aqueous solution at the room temperature. The resulting cobalt–chromium (Co–Cr) LDH and cobalt–chromium/acetamide (Co–Cr)/A LDH were dried at 358 K. To produce mixed metal oxides in nanoscale with appropriate physical properties form both cobalt divalent and chromium trivalent LDHs, the calcination process was applied for the prepared (Co–Cr)/A LDH samples at 873 K for 3 h. The calcined and un-calcined (Co–Cr)/A LDH samples were characterized using various techniques including FTIR, TGA, XRD and SEM techniques. Before the calcination, the XRD pattern of the (Co–Cr)/Acetamide LDH displays polycrystalline of LDH, while after calcination process, the crystallinity state changes to be semi-crystalline material. Fabrication of thin film from (Co–Cr)/A LDH was conducted by thermal evaporation method (Edwards type E 306 A, England) with thickness 200 ± 5 nm. The optical characteristics of (Co–Cr)/A LDH film, within the wavelength range of 200 nm to 1000 nm spectra for both calcined and un-calcined samples, were studied. The average optical energy gaps for (Co–Cr)/A LDH film before and after calcination were 2.79 eV and 2.81 eV, respectively. The optical absorption edges revealed the existence of blue shift with increasing of the calcination temperature. The resulting results could be useful for the fabrication of micro-nanodevices.

A novel [ZrO2 + BTB]C nanocomposite was synthesized and prepared as a thin film using the Sol-Gel spin coating method. Different characterization techniques for [ZrO2 + BTB]C like FTIR, UV-Vis, and optical properties have been used. The resulted XRD and SEM data have been employed to study interface composites. The optimization was performed using DFT by DMol3 and CASTEP program. The chemical structure was confirmed by spectroscopic and structural properties for [ZrO2-BTB]C, XRD results showed the same crystal structure. Combined between experimental and TDD-DFT data, the average crystallite size and composite interface are 12.36 nm and orthorhombic symmetry (a = 7.38(5); b = 18.178(6); c = 26.10(3) Å and a = b = g = 90o) with space group (P61) for [ZrO2 + BTB]C, respectively. Furthermore. While the computed by DFT are 2.897 eV and 2.492 eV for as-isolated crystals of [BTB]TF and [ZrO2 + BTB]C, respectively. Both [BTB]TF and [ZrO2 + BTB]C thin films have direct allowed transitions. In addition, the optoelectrical parameters have been calculated for [BTB]TF and [ZrO2 + BTB]C films such as refractive index, extinction coefficient, dielectric constant, and optical conductivity. The simulated values obtained by CATSTEP for the optical parameters of [ZrO2 + BTB]C are in good agreement with the experimental values. The [ZrO2 + BTB]C presents a good candidate for optoelectronics and solar cell applications.

In the present study, nanocellulose was extracted from palm leaves to synthesize nanocellulose/chitosan nanocomposites for the removal of dyes from textile industrial wastewater. Nanocellulose is of interest in water purification technologies because of its high surface area and versatile surface chemistry. Following bleach, alkali, and acid treatments on palm leaves, nanocellulose is obtained as a white powder. The produced nanocellulose was investigated. The adsorption capacity of chitosan, nanocellulose, and novel synthetic nanocellulose/chitosan microbeads (CCMB) for direct blue 78 dye (DB78) removal was studied. A series of batch experiments were conducted in terms of adsorbent concentration, mixing time, pH, dye initial concentration, and nanocellulose concentration in synthetic microbeads. The CCMB was characterized by using physicochemical analysis, namely Brunauer–Emmett–Teller (BET), scanning electron microscope (SEM), zeta potential analysis, and Fourier-transform infrared spectroscopy (FTIR). It was found that the surface area of synthetic CCMB is 10.4 m2/g, with a positive net surface charge. The adsorption tests showed that the dye removal efficiency increases with an increasing adsorbent concentration. The maximum removal efficiencies were 91.5% and 88.4%, using 14 and 9 g/L of CCMB-0.25:1. The initial dye concentrations were 50 and 100 mg/L under acidic conditions (pH = 3.5) and an optimal mixing time of 120 min. The equilibrium studies for CCMB-0.25:1 showed that the equilibrium data were best fitted to Langmuir isothermal model with R2 = 0.99. These results revealed that nanocellulose/chitosan microbeads are an effective eco-adsorbent for the removal of direct blue 78 dye and provide a new platform for dye removal.

A novel ZrO2-acriflavine nanocomposite thin film [ZrO2+ACF]C complex as a powder form was synthesized and prepared as a thin film using the Sol-Gel spin coating tool. Various methods of characterization have been utilized, such as FTIR, UV–Vis, SEM and optical properties. Optimization by DMol3 and CASTEP was implemented utilizing DFT. The chemical structure for [ZrO2+ACF]C as nanocomposite family drugs was confirmed by its spectroscopic and structural properties. The average crystallite size [ZrO2+ ACF]C is 59.76 nm. Furthermore. The optical energy band gap calculated by Tauc's equation is 2.291 eV and 2.117 eV for [ACF]TF and [ZrO2+ACF]C films, respectively. Whereas the calculated by DFT (DMol3) are 2.213 eV and 1.633 eV for [ACF]TF and [ZrO2+ACF]C, respectively. In addition, the optoelectrical parameters have been computed for [ACF]TF and [ZrO2+ACF]C films. The simulated values obtained by CASTEP in DFT for the optical parameters of [ZrO2+ACF]C are in good agreement with the experimental values. The [ZrO2+ACF]C presents a good candidate for optoelectronics and solar cell applications.

Poly(aniline-co-o-aminophenol) copolymer (PANoAP) is synthesized based on modified chemical route in highly acidic medium by using ferric chloride as an oxidizing agent in the presence of polyethylene glycol with molecular weight 200 as a surfactant. The chemical structure of resulting PANoAP is characterized by Fourier transform infrared FT-IR and 1HNMR spectroscopy. The morphological analysis was carried out by scanning electron microscope. The resulting copolymer exhibits nanostructured polydispersity. The electrochemical behavior of the copolymer is studied by cyclic voltammetry in 0.2 M H2SO4 solution, at a scan rate of 50 mV s−1. The potentials of oxidative signals of the PANoAP are found to be 0.141, 0.086, − 0.0083 and − 0.176 eV respectively. The reduction of quinoid structure in the copolymer backbone is detected by a broadly cathodic peak at 0.144 V and anodic signal at 0.141 V. Thin film of PANoAP is fabricated by spin coating with a thickness of 70 ± 3 nm. Based on the X-ray diffraction analysis, the PANoAP has crystalline nature depending on the strong interchain hydrogen bonding, and the electrostatic (dipole–dipole) interactions between the copolymer chains. The onset energy band value of the PANoAP thin film is found to be 2.19 eV. In addition, the electrical conductivity of the PANoAP thin film was found to be 6 × 10−2 S cm−1 at room temperature.

Copper-aluminum layered double hydroxides (Cu-LDHs) and nickel-aluminum layered double hydroxides (Ni-LDHs) were synthesized using co-precipitation method. LDHs were organically modified by long chain sodium stearate. Polypropylene (PP)/layered double hydroxides (LDHs) and polypropylene (PP)/organically-modified layered double hydroxides (m.Cu-LDHs or m.Ni-LDHs) were prepared through the melt bending of the PP with either nanosized LDHs or m.LDHs without any other additives. The effect of stearate on the dispersibility of LDHs was investigated by X-ray diffraction (XRD). The surface morphology of LDHs was also studied using scanning electron microscope (SEM), and the thermal stability properties of PP/LDHs composites were studied by thermogravimetric analysis (TGA). The mechanical properties of the PP/LDH composites, tensile strength, and modulus of elasticity were investigated. The flammability properties were investigated using the cone calorimeter test. The intercalation of modified LDHs was determined by XRD in the presence of stearate. Results showed that modified LDHs presented good disperasbility in the PP matrix. The thermal stability of PP has been improved by up to 6% using m.Ni-LDHS. Unmodified and modified nanosized LDHs decreased the fire growth rate of PP from 10.8 kW/m2.s to 4.1 kW/m2.s and 4.5 kW/m2.s, respectively.