Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell.

In this research, five distinct small donor molecules (designated as ACR-TPA-X1, ACR-TPA-X2, ACR-TPA-X3, ACR-TPA-X4, ACR-TPA-X5) are constructed by replacing the methoxy groups on both sides of the model molecule (ACR-TPA-R) with thiophene bridged acceptor moieties. We have used the B3LYP/6-31G (d,p) model for our computational studies. Our model molecule's morphological alteration has resulted in a lowered Eg of 1.77-2.51 eV as compared to model (ACR-TPA-R=3.84 eV). ACR-TPA-X2 investigated the λmax at 776 nm. ACR-TPA-X4 was found to be most miscible with dichloromethane (DCM). The greatest VOC(1.21 eV) was observed in ACR-TPA-X1. Among all of the variants, ACR-TPA-X1 had the highest PCE (23.42%). It was found that ACR-TPA-X4 had the highest electron mobility (0.00370 eV) and ACR-TPA-X5 had the highest hole mobility (0.00324 eV) of all the materials examined. The findings prove the worth of the methods used, paving the way for the development of effective small donors for OSCs and HTMs for PSCs.

Designing of phenothiazine-based hole-transport materials with excellent photovoltaic properties for high-efficiency perovskite solar cells (PSCs).

In this study, a series of highly efficient organic hole-transporting materials (HTMs) were designed using Schiff base chemistry by modifying a phenothiazine-based core with triphenylamine through end-capped acceptor engineering via thiophene linkers. The designed HTMs (AZO1-AZO5) exhibited superior planarity and greater attractive forces, making them ideal for accelerated hole mobility. They also showed deeper HOMO energy levels (-5.41 eV to -5.28 eV) and smaller energy band gaps (2.22 eV to 2.72 eV), which improved charge transport behavior, open-circuit current, fill factor, and power conversion efficiency of perovskite solar cells (PSCs). The dipole moments and solvation energies of the HTMs revealed their high solubility, making them suitable for the fabrication of multilayered films. The designed HTMs showed tremendous enhancements in power conversion efficiency (26.19 % to 28.76 %) and open-circuit voltage (1.43 V to 1.56 V), with higher absorption wavelength than the reference molecule (14.43 %). Overall, the Schiff base chemistry-driven design of thiophene-bridged end-capped acceptor HTMs is highly effective in enhancing the optical and electronic properties of perovskite solar cells.

Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach.

This study focused on modeling and density functional theory (DFT) analysis of reference (AI1) and designed structures (AI11-AI15), based on the thieno-imidazole core, in order to create profitable candidates for solar cells. All the optoelectronic properties of the molecular geometries were computed using DFT and time dependent-DFT approaches. The influence of terminal acceptors on the bandgaps, absorption, hole and electron mobilities, charge transfer capabilities, fill factor, dipole moment, etc. Of the recently designed structures (AI11-AI15), as well as reference (AI1), were evaluated. Optoelectronics and chemical parameters of newly architecture geometries were shown to be superior to the cited molecule. The FMOs and DOS graphs also demonstrated that the linked acceptors remarkably improved the dispersion of charge density in the geometries under study, particularly in AI11 and AI14. Calculated values of binding energy and chemical potential confirmed the thermal stability of the molecules. All the derived geometries surpassed the AI1 (Reference) molecule in terms of maximum absorbance ranging from 492 to 532 nm (in chlorobenzene solvent) and a narrower bandgap ranging from 1.76 to 1.99eV. AI15 had the lowest exciton dissociation energy of 0.22eV as well as lowest electrons and hole dissociation energies, while AI11 and AI14 showed highest VOC, fill factor, power conversion efficiency (PCE), IP and EA (owing to presence of strong electron pulling cyano (CN) moieties at their acceptor portions and extended conjugation) than all the examined molecules, implying that they could be used to build elite solar cells with enhanced photovoltaic attributes.

Cellulose-Acetate-Based Films Modified with Ag2O and ZnS as Nanocomposites for Highly Controlling Biological Behavior for Wound Healing Applications.

For wound healing, functional films with certain physicochemical and biological properties are needed. Thus, the current work aimed to fabricate multifunctional materials comprising metal oxide nanoparticles loaded with an efficient polymer to be used as dressing material. A composite containing polymeric phases of cellulose acetate (CA) blended with zinc sulfide (ZnS), silver oxide (Ag2O), and graphene oxide (GO) was successfully synthesized. The prepared composite crystallinity was studied using the X-ray diffraction technique (XRD). Further, the functional groups and the elemental analysis were investigated using Fourier-transform infrared spectroscopy (FTIR) and energy-dispersive X-ray spectroscopy (EDX). Furthermore, the surface morphology was studied using scanning electron microscopy (SEM) to obtain the shape and size of particles. SEM showed that the particles were formed in wide distribution in the range of 18-915 nm with an average size of 235 nm for Ag2O/ZnS/GO/CA. The particle size of Ag2O in the CA film was in the range between 19 and 648 nm with an average size of 216 nm, while the particle size of ZnS in CA was in the range of 12-991 nm with an average age particle size of 158 mm. In addition, EDX, based on SEM investigation, detected high carbon and oxygen quantities at around 94.21% of the composite. The contact angle decreased and reached 26.28° ± 2.12° in Ag2O/ZnS/CA. Furthermore, thermogravimetric analysis (TGA) was used to investigate the thermal stability, and the composition was thermally stable until 300 °C. Moreover, the cell viability of "normal lung cells" reached 102.66% in vitro at a concentration of 1250 µg/mL. The antibacterial activity of Ag2O/ZnS/GO/CA was also detected against E. coli with a zone of inhibition reaching 17.7 ± 0.5 mm. Therefore, the composite can be used in biomedical applications due to its biocompatibility and antibacterial activity.

Preparation of afterglow and photochromic fibrous mats from polypropylene plastics to detect ultraviolet light.

Polypropylene textiles have been used in the development of various industrial products, such as automotives, plastic furniture, and medical tools. However, polypropylene resists dyeing due to a deficiency of active staining spots. Here, we developed a new strategy towards new afterglow and photochromic fibres from recycled polypropylene plastics using plasma-supported coloration with rare-earth activated aluminate nanoparticles (REANPs). Plasma curing was used to generate active dyeing sites on the polypropylene surface. A thin film of REANPs (2-10 nm) was deposited onto the plasma-pretreated polypropylene surface. Various analytical techniques were applied to inspect the morphology of the REANP-finished polypropylene fibres. The polypropylene dyeing activity was much improved after being exposed to plasma. Both photoluminescence analysis and Commission internationale de l'éclairage (CIE) laboratory coordinates proved that the polypropylene fibres exhibited a white colour in daylight and green in ultraviolet light. The thin afterglow layer immobilized onto the polypropylene surface exhibited an emission band of 524 nm upon excitation at 365 nm. The sliding angles dropped from 12° to 9°, but the contacting angles increased from 139.4° to 145.0° when the REANP ratio was raised. These findings show that REANP-finished polypropylene had good colourfastness, antimicrobial activity, and ultraviolet light blocking. Both stiffness and permeability to air of REANP-finished polypropylene were explored to designate excellent comfort characteristics.

Synthesis and Characterization of Chitosan-Containing ZnS/ZrO2/Graphene Oxide Nanocomposites and Their Application in Wound Dressing.

The development of scaffold-based nanofilms for the acceleration of wound healing and for maintaining the high level of the healthcare system is still a challenge. The use of naturally sourced polymers as binders to deliver nanoparticles to sites of injury has been highly suggested. To this end, chitosan (CS) was embedded with different nanoparticles and examined for its potential usage in wound dressing. In detail, chitosan (CS)-containing zinc sulfide (ZnS)/zirconium dioxide (ZrO2)/graphene oxide (GO) nanocomposite films were successfully fabricated with the aim of achieving promising biological behavior in the wound healing process. Morphological examination by SEM showed the formation of porous films with a good scattering of ZnS and ZrO2 nanograins, especially amongst ZnS/ZrO2/GO@CS film. In addition, ZnS/ZrO2/GO@CS displayed the lowest contact angle of 67.1 ± 0.9°. Optically, the absorption edge records 2.35 eV for pure chitosan, while it declines to 1.8:1.9 scope with the addition of ZnS, ZrO2, and GO. Normal lung cell (WI-38) proliferation inspection demonstrated that the usage of 2.4 µg/mL ZnS/ZrO2/GO@CS led to a cell viability % of 142.79%, while the usage of 5000 µg/ mL led to a viability of 113.82%. However, the fibroblast malignant cell line exposed to 2.4 µg/mL ZnS/ZrO2/GO@CS showed a viability % of 92.81%, while this percentage showed a steep decline with the usage of 5000 µg/ mL and 2500 µg/mL, reaching 23.28% and 27.81%, respectively. Further biological assessment should be executed with a three-dimensional film scaffold by choosing surrounding media characteristics (normal/malignant) that enhance the selectivity potential. The fabricated scaffolds show promising selective performance, biologically.

Highlighting the Compositional Changes of the Sm2O3/MgO-Containing Cellulose Acetate Films for Wound Dressings.

The development of wound dressing materials with appropriate specifications is still a challenge to overcome the current limitations of conventional medical bandages. In this regard, simple and fast methods are highly recommended, such as film casting. In addition, deliverable nanoparticles that can act to accelerate wound integration, such as samarium oxide (Sm2O3) and magnesium oxide (MgO), might represent a potential design with a novel compositional combination. In the present research, the casted film of cellulose acetate (CA) was mixed with different ratios of metal oxides, such as samarium oxide (Sm2O3) and magnesium oxide (MgO). The tests used for the film examination were X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The SEM graphs of CA films represent the surface morphology of Sm2O3@CA, MgO@CA, and Sm2O3/MgO/GO@CA. It was found that the scaffolds' surface contained a high porosity ratio with diameters of 1.5-5 µm. On the other hand, the measurement of contact angle exhibits a variable trend starting from 27° to 29° for pristine CA and Sm2O3/MgO/GO@CA. The cell viability test exhibits a noticeable increase in cell growth with a decrease in the concentration. In addition, the IC50 was determined at 6 mg/mL, while the concentration of scaffolds of 20 mg/mL caused cellular growth to be around 106%.

Fabrication of Bio-Based Film Comprising Metal Oxide Nanoparticles Loaded Chitosan for Wound Dressing Applications.

In the current work, chitosan (CS)-metal oxide nanohybrid (MONH) composites are prepared via combining CS with MONH made of vanadium oxide (V2O5), ytterbium trioxide (Yb2O3), and graphene oxide (GO) to generate promising wound dressing materials using the film-casting method. The developed nanohybrid@CS was examined using techniques such as Fourier-transform infrared spectroscopy (FTIR), X-ray powder diffraction (XRD), scanning electron microscopy (SEM)/energy-dispersive X-ray spectroscopy (EDX), and thermogravimetric analysis (TGA). For Yb2O3@CS, the surface morphology was shown to be a rough and porous surface with pores that ranged in size from 3.0 to 5.0 µm. For CS with Yb2O3, Yb2O3/V2O5@CS, and Yb2O3/V2O5/GO@CS, the contact angles were 72.5°, 68.2°, and 46.5°, respectively. When the nanohybrid@CS was in its hydrophilic phase, which is good for absorbing moisture and drugs, there was a notable decrease in angles that tended to rise. Additionally, the inclusion of MONH allowed the cell viability to be confirmed with an IC50 of 1997.2 g/mL and the cell growth to reach 111.3% at a concentration of 7.9 g/mL.