Optical Band Gap Research Articles

Impact of TBAI Doping on the Optical and Dielectric Features of PVC/MoO3/NiMoO4/PANI Polymer Composite for Optoelectronic and Energy Storage Applications

Poly (vinyl chloride, PVC)/MoO3/NiMoO4/polyaniline (PANI)/x wt% tetrabutylammonium iodide (TBAI) polymers were formed using casting and hydrothermal methods. The present study examined the nanocomposites’ structural, electrical, and optical features comprising PVC/MoO3/NiMoO4/PANI/x wt%TBAI polymers. X-ray diffraction and scanning electron microscopy were used to investigate the structure and morphology of different samples. The influence of different amounts of TBAI on the linear and nonlinear optical features of PVC/MoO3/NiMoO4/PANI/x wt%TBAI polymers was explored. Adding MoO3/NiMoO4/PANI.TBAI reduced the direct and indirect optical band gaps to their minimum values (3.88, 3.04) eV and (3.58, 2.13) eV, respectively. Doped polymer with MoO3/NiMoO4 has the highest refractive index value. Only PVC filled with MoO3/NiMoO4 exhibits the highest non-linear optical parameters within the visible range. The fluorescence intensity and emitted colors influenced by the kind of dopant. The dielectric constant and ac conductivity values of the host polymer were affected by the amount of TBAI. The maximum energy density value was observed in PVC/MoO3/NiMoO4/PANI/10 wt%TBAI polymer. The Cole-Cole plot demonstrated an irregular shift for doped samples relative to the undoped. The obtained results nominated the nanocomposite films of PVC/MoO3/NiMoO4/PANI/x wt%TBAI to be used in diverse electric and optoelectrical applications.

Optical properties analysis of gelatin-based prepared Co, Ni, and Mn-doped ZnO nanoparticles in infrared and UV–vis region using Kramers-Kronig methods

This study investigates the structural, optical, and morphological properties of ZnO nanoparticles doped with Ni, Mn, and Co (Zn0.97A0.03O where A = Ni, Mn, and Co, designated as ZN, ZM, and ZC, respectively). X-ray diffraction (XRD) analysis confirms the successful incorporation of dopants into the ZnO lattice without altering its wurtzite structure. Field emission scanning electron microscopy (FESEM) images reveal that doping results in larger and more uniformly distributed particles. Energy-dispersive X-ray spectroscopy (EDX) verifies the presence of Ni, Mn, and Co in the respective samples. Fourier transform infrared (FTIR) spectroscopy indicates an increase in average phonon energies due to doping, as evidenced by the shift in the Zn-O vibration peak. Ultraviolet–visible (UV–vis) spectroscopy shows that doping causes a blue shift in the absorbance peak and increases the optical band gap from 3.17 eV for pure ZnO to 3.22 eV for Co-doped ZnO. Transmission electron microscopy (TEM) and corresponding EDX results further confirm the presence of dopants and illustrate that doped ZnO nanoparticles are larger than pure ZnO particles. These findings provide valuable insights into the impact of doping on ZnO nanoparticles, potentially enhancing their suitability for various technological applications.

Catalyst efficiency through the disorder kinetics to identify its nonlinearity in their properties of Ag3PO4@TiO2 catalyst using UV–visible spectroscopy

Abstract Photocatalysis has a significant role in water remediation. During the process of photocatalysis, catalysts face different problems, such as instability and inefficiency. Here, we are introducing a new method, ‘nonlinearity kinetics’, which will help to identify this kind of problem during photocatalytic activity. We are considering Ag3PO4@TiO2 to study nonlinear disorder kinetics. Ag3PO4 is a highly photoactive compound with an inherent photocorrossive nature. Here, it addresses the challenge of pure Ag3PO4 by transforming composite materials to Ag3PO4@TiO2 and by studying its nonlinear kinetics during photocatalysis. The Ag3PO4@TiO2 underwent preliminary characterisation. Increment of crystalline nature studied through XRD. FESEM and TEM analysed morphological alignment and diffraction patterns. The functional behaviour of oxygen, Ag, Ti and P–O–P were identified through the FT-IR spectra. The reduced optical band gap Ag3PO4@TiO2 was 2.9 eV Obtained from the UV–visible spectra. Photocatalysis activity was performed, and newly introduced disorder kinetics were observed. The nonlinear fit of the kinetics shows a shift over time (intercept value of linear fit −0.27) that indicates the corrosive characteristics. For an efficient catalyst, this value must be equivalent to zero. The photocorrossive disorder kinetics study demonstrates the disorder and nonlinearity of the catalyst and catalytic medium when it does not fit with a linear fit. To identify a disorder, it is important to look at the disorder kinetics of analysis.

Preparation, characterization and biological activity of Co-doped ZnO nanostructured thin film: A comprehensive study on its photo-physical properties and antimicrobial efficacy against food-borne pathogen

The Co@ZnO thin film deposited on glass substrate with dopant contents of cobalt ranging from 0 to 10 % were fabricated using spray pyrolysis coating method. The prepared nanocomposite thin film was characterized by scanning electron microscopy, X-ray diffraction, UV–vis and Raman spectroscopy. Some surfaces structural probing of the deposited samples confirmed nanolamination of hexagonal wurtzite phase of ZnO with no other impurity phases and high adherence on the soda lime glass substrate. Average grain sizes (56–43 nm) and lattice strain of the films were found to be tailored with the variation of Co-dopant content, signifying phonon confinement or defect/disorder caused by the Co-dopant impurity on the ZnO host particle owing to the impurity levels and oxygen vacancy states. The film demonstrated high optical transmittance with enhanced photoabsorbtion and narrow optical band gap (3.24–2.64 eV) with increasing Co-dopant content. In evaluating its antibacterial efficacy, the Co@ZnO thin film was tested at different dopant concentration against Bacillus cereus (foodborne pathogen). The result revealed that the films exhibits excellent inhibitory effect on the pathogen, with highest activity obtained at 10 % Co@ZnO. Furthermore, a more improved inhibitory activity was recorded when at 10 % Co@ZnO dopant was exposed to UV irradiation.

Inflated electronic and optical assessment of gC3N4/ZnO nanocomposite as a potential emissive layer material for OLED application

Organo-inorganic nanocomposite materials have been proven to be novel hybrid materials with inflated electronic and optical performance that can be tailored with the judicious selection of the building units or their combinations. Here, hydrothermal, thermal polycondensation, and ultrasonication techniques were used to synthesize pure ZnO, gC3N4, and gC3N4/ZnO with varying weights % such as 10%, 15%, 20%, and 25% of ZnO inorganic filler elements in gC3N4 matrix. The crystalline phase (hexagonal wurtzite) and crystallite size (10.0 nm, 17.6 nm, and 15.90 nm) of the synthesized materials were examined by X-ray diffractometer. The FESEM and HRTEM characterizations revealed the sheet-like gC3N4 and spherical-type ZnO nanoparticle-like microstructures of the samples. The present functional groups, corresponding vibrational frequency, chemical states, and binding energy were investigated using FTIR and XPS spectroscopic methods. Optical parameters such as optical band gap energy (Eg = 3.24 eV), Urbach energy (Eu = 0.41 eV), refractive index (n= 1.99), emission quantum yield (∼ 69.03%), and color purity of the nanocomposites were examined using UV visible and photoluminescence spectroscopic techniques. IV and Hall measurements techniques were used to determine the semiconducting parameters of the optimized sample, such as conductivity (∼62.90×10−5 S/cm), carrier mobility (∼ 44.1 cm2/Volt. Sce), carrier concentrations (∼1.825×1014 cm−3), and sheet resistance (∼1.062×103 Ω/cm2). Due to their excellent optical and electrical behavior, the nanocomposite materials were found to be fairly suitable as a potential emissive layer material for OLED applications.

A systematic evaluation of Random Lasing, Third Harmonic Generation, and quantum chemical calculations in multifunctional perylene derivatives

The quest for multifunctional materials in the field of optoelectronics has become increasingly imperative, as it offers a pathway toward the development of highly versatile and efficient devices. In this study, we present a comprehensive overview of our achievements in the characterization of perylene derivative-based materials. This group of chromophores exhibits remarkable multifunctionality including Third Harmonic Generation (THG), Z-scan results, and excellent Random Lasing (RL) capabilities. Theoretical quantum chemical calculations (QCC) were conducted to investigate dipole moments, frontier molecular orbital HOMO and LUMO energies, optical band gap energies, as well as second hyperpolarizabilities (γ). The study revealed how groups attached to the perylene core influence the chromophore's dipole moment and, consequently, the nonlinear optical (NLO) properties of the investigated compounds. The combined theoretical and experimental analyses provide valuable insights for the design of various optoelectronic devices using thin films of perylene derivatives, enhancing the understanding of their nonlinear and laser action behavior.

Hydrothermally synthesized Sr-doped In2S3 microspheres for efficient degradation of noxious RhB pollutants in visible light exposure

A series of SrxIn2-xS3 (x = 0, 2, 4, 6 and 8 mol%) microspheres have been prepared at 160°C using hydrothermal approach and examined the impact of Sr doping on its structural, morphological, optical and photocatalytic properties. Structural properties have been investigated using X-ray diffraction (XRD) with Rietveld refinement. Morphology and elemental composition have been analysed using Field emission scanning electron microscopy (FESEM) and Energy dispersive X-ray Spectroscopy (EDX), respectively. Optical band gap energy (Eg) has been determined using Diffuse reflectance Spectroscopy (DRS) and found to range between 2.15 eV to 2.07 eV. Photoluminescence (PL) emission spectra confirm a decrease in charge carrier recombination rate with Sr doping. The negative surface potential has been assessed by the Zeta analyzer, which indicates its suitability for the degradation of cationic dyes such as Rhodamine-B (RhB). Among the SrxIn2-xS3 microspheres, Sr0.04In1.96S3 demonstrated highest photocatalytic efficiency ∼98 % degradation of RhB pollutant (10 ppm) in 240 min. using 10 mg of catalyst per 100 ml. The adsorption kinetics in the presently studied samples obeys the pseudo 2nd order kinetic model. This study highlights the significant impact of Sr doping on the photocatalytic efficiency of SrxIn2-xS3 microspheres, offering promising applications in removal of RhB dye.

Effects of cadmium doping on the physical and sensing properties of nanostructured CuO thin films

This investigation used sol-gel deposition to create undoped CuO and CuO: Cd thin films. All films of undoped CuO and CuO: Cd phase exhibit four dominating peaks at 35.52°, 38.84°, 53.37°, and 68.23°, which are correspondingly assigned to the (022), (200), (020), and (220) planes, according to X-ray diffraction analysis. The dislocation density reduced from 60.55 to 49.94, the strain decreased from 26.98 to 24.60, and the grain size of the produced films measured by XRD was 12.85–14.15 nm. Atomic force microscopy (AFM) was used to study the morphology. SEM analysis showed increased aggregation with higher Cd content, resulting in a more uniform porous structure. The optical band gap decreases for all samples as the cadmium content increases, ranging from 2.28 to 2.14 eV. Similarly, the refractive index and extinction coefficient values decrease as the cadmium content increases for all samples. The gas sensor detects H2 (375 ppm) using CuO film cadmium doping, which enhances sensitivity, CuO: 4% exhibits highest resistance. Sensitivity decreases with higher doping, indicating reduced sensor responsiveness.

Effect Of Mn2+On Physical And Spectroscopic Features Of Li2B4O7 And K2B4O7Glasses With Teo2

The present manuscript is to provide information about the preparation, and identification of the glassy nature, primary physical parameters, and structural studies of the effect of Mn2+ on K2B4O7 -TeO2 and Li2B4O7-TeO2 MnO[LTM] glasses. The glasses of thickness around 1 mm were obtained by the melt quenching method. These glasses are transparent enough to recognize them as glassy species but their amorphous nature was scientifically identified with peak-free XRD spectra. Several properties like density, molar volume, optical absorption, FTIR, Raman, and EPR spectra were measured and analysed, and discussed in detail. Density drastically decreased from 2.5176 gm/cc (LTM) to 2.3868 gm/cc (KTM) which is due to the presence of K2B4O7. Molar volume increased from 66.27 (LTM) to 115.61 (KTM) glass sample. From Optical absorption spectra, optical band gap energy decreased from 3.278 eV (LTM) to 2.888 eV (KTM) and the refractive index increased. FTIR and Raman studies combined reveal the existence of certain structural groups and the domination of a few borate modes. EPR studies confirmed the presence of Mn2+ ions

Effect of spin coating speeds on electrical and optical characteristic of perovskite SrTiO3 thin films prepared by sol-gel method

The perovskite strontium titanate (SrTiO3/STO) was prepared by the sol-gel process, and the STO thin film was deposited onto a glass substrate by the spin coating method. Effect of different spin coating speeds on the thickness, structural, optical, and electrical properties of the STO thin films was discussed. Five STO films with various spin coating parameters of 2000, 4000, 6000, 8000, and 10000 RPM were prepared. Thickness profilometer tests have shown that the thickness of the STO film changes from 802 nm at 10000 RPM to 1321 nm at 2000 RPM spin coating speed. The prepared STO films morphology was examined by scanning electron microscope. X-ray diffraction measurements have shown that crystalline STO films have been produced with a cubic perovskite structure. The optical properties of the prepared STO films were investigated using an ultraviolet visible spectrophotometer, and the results indicated that the STO film at 8000 and 4000 RPM spin speed show the lowest and the maximum optical band gap (2.83 and 2.90 eV, respectively). All STO films have absorption coefficient values higher than 103 cm−1. The prepared STO thin films had a refractive index between 2.40 and 2.42. The electrical characteristics of the prepared STO films were investigated using the four-point probe method, and it was found that as the spin coating speed increased from 2000 to 8000 RPM, the resistivity of the STO films reduced from 6.629∗1010 to 3.009∗1010 Ω. Moreover, the STO film at 8000 RPM spin speed has the best electrical conductivity (3.301∗10−5 S m−1).

Characteristics of NixCoxMgxCuxZn1-4xO nanomaterials: Their structural and magnetic properties and functional attributes

The current study evaluates the photocatalytic, structural, morphological, optical, and magnetic characteristics of the NixCoxMgxCuxZn1-4xO nanomaterials (x = 0.000–0.010). The NixCoxMgxCuxZn1-4xO nanomaterials were synthesized using the temperature-assisted co-precipitation technique. The characteristics of the NixCoxMgxCuxZn1-4xO nanomaterials were investigated using X-ray diffraction (XRD), Field emission scanning electron microscopy (FE-SEM), Fourier transform infrared spectroscopy (FTIR), UV–Vis spectroscopy, and Vibrating sample magnetometer (VSM). XRD analysis revealed dopant incorporation into the ZnO crystal structure, affecting lattice parameters. Magnetic behavior transitioned from diamagnetic to a combination of diamagnetic and ferromagnetic with increasing dopant levels. The optical band gap decreased as dopant concentration increased. Notably, the nanomaterial with x = 0.001 exhibited optimal photocatalytic performance, degrading 98.9 % of Rhodamine B within 20 min under UV light. This nanomaterial also showed efficacy against Methyl Orange and Congo Red, with hydroxyl radicals playing a crucial role in pollutant removal. These findings provide the exceptional reusability and stability of the NixCoxMgxCuxZn1-4xO nanomaterials (x = 0.001)

Characterization of Mn3O4/(x)Nb2O5 thin films as a promising material for supercapacitors

The thin films of Mn3O4/(x)Nb2O5 oxides (x = 0, 2, 4, and 6 %) were prepared by the electron beam evaporation method and then annealed at 400 °C. The structural analysis showed a tetragonal phase of Mn3O4, according to X-ray diffraction results. The quantitative elemental analysis of films confirms the stoichiometry of the Mn3O4, while the Nb2O5 couldn’t be recognized using energy dispersive X-ray fluorescence. The chemical speciation of the films was investigated using X-ray photoelectron spectroscopy. Three oxidation states of Mn were recognized at average binding energies of 645.70±0.35, 642.99±0.40, and 641.58±0.48 eV that correlated to Mn4+, Mn3+, and Mn2+, respectively. As the Nb2O5 increases, a slight decrease in the binding energy of Mn4+ is recognized, whereas it is nearly constant for the deconvoluted Mn3+ and Mn2+. Two electronic transitions (Eg1 and Eg2) of the optical band gap showed an increase with increasing Nb2O5 dopant from 2 % to 6 %. The optical parameters such as Eosc, the single oscillator energy, Edis, the dispersion energy, both moments (M−1) and (M−3), the ratio of carrier concentration/effective mass (N/m*), and the lattice dielectric constant (εL) were determined. From electrochemical measurements of pure Mn3O4 films, it is found that the voltammetric current density is directly proportional to the scan rates of cyclic voltammetry CV, with good cyclic stability, and by increasing the scan rates, the values of specific capacitance decrease while the values of specific power increase. In doped thin films, no potential drop is observed in the discharging process, which indicates good interfacial contact between the active material and the substrate during the charge/discharge process. These results suggest that the obtained Mn3O4 nanoparticles are a better candidate for supercapacitor applications.

Studies of pure TiO2 and CdSe doped TiO2 nanocomposites from structural, optical, electrochemical, and photocatalytic perspectives

A low temperature hydrothermal method is employed in this study to synthesize CdSe doped TiO2 nanocomposites. Further characterization and studies of the synthesized particles were carried out. As part of this study, the sample was examined by X-ray diffraction to determine its structure, crystallite size, strain, and crystallinity. Molecules were analyzed by energy dispersive X-ray spectroscopy to determine their chemical composition. By using fourier transform infrared spectroscopy spectroscopy, we were able to observe the presence of functional groups as well as the types of bonds. By analyzing the scanning electron microscopy spectra, we were able to determine the particle size while by analyzing the photoluminescence spectra, we could determine the bandgap energy. To determine the nature of materials and their effective photocatalytic behavior, optical bandgap energies were observed in the ultra-violet visible spectrum of synthesized particles. For determining the charge transfer mechanism and specific capacitance, electrochemical studies were conducted using electrochemical impedance spectroscopy and cyclic voltammetry analysis. The degradation of malachite green and Rhodamine-B dyes with CdSe doped TiO2 nanocomposites in the visible region was studied for photocatalytic activity, degradation efficiency, and rate constant. According to the results, doped nanoparticles increased the efficiency of RhB dye degradation by ~ 4% and MG dye degradation by ~ 20% over pure nanoparticles.

Iron mediated n → π* electron transitions and mid-gap states formation in CN under low-temperature secondary calcination enhances photodegradation of organic pollutants

Iron modified carbon nitride (CN) materials have attracted widespread attention from researchers in different application fields. In this paper, single atom iron anchored CN (FeCN) with mid-gap states and n → π* electron transition was synthesized through low temperature secondary calcination. The mid-gap states introduce surface states capable of trapping photogenerated electrons, enabling FeCN to absorb photons with energies lower than its intrinsic optical bandgap. 10%FeCN also exhibits distinct optical absorption above 490 nm derived from the n → π* electron transition, which expand the visible light response range of photocatalysts and enhance electron transport ability. Additionally, the Fe-Nx site enhances the separation and transmission efficiency of photoexcited charges. The prepared 10%FeCN exhibits extremely high photocatalysis and photo-Fenton activity. Mercaptobenzothiazole (MBT) degradation rate of 10%FeCN is 3.47 times higher than CN, achieving a mineralization rate of 86.7% in 100 min. Additionally, the oxytetracycline hydrochloride (OTC) degradation rate of 10%FeCN in photo-Fenton reaction is 11.9 times higher than CN. After five cycles, this catalyst still has good reactivity, indicating its good stability.

Holmium doped La2O3 and its Composite with Graphitic Carbon Nitride for the Removal of Atrazine and Chlorpyrifos from Wastewater

Herein, the co-precipitation method was employed for the synthesis of rare earth metal oxide La2O3, Holmium doped La2O3, and its composite with 2D layered material i.e. graphitic carbon nitride (g-C3N4) to study their photocatalytic behavior towards organic pollutants. Pollutants employed to study are pesticides that include atrazine and chlorpyrifos. Structural, spectral, morphological, and elemental analysis were done by XRD, FTIR, SEM, and EDX respectively. Optical bandgap calculations showed the decrease in band edge positions of the bare La2O3 from 5.02eV to 3.39eV by doping of Ho in La2O3 lattice. The photocatalytic degradation efficiency of prepared samples was evaluated using a dual beam UV-Visible spectrophotometer. Experimental investigation showed that the prepared composite i.e. Ho doped La2O3@g-CN had remarkable photodegradation activity of about 60% and 86% towards the atrazine and chlorpyrifos respectively. While the pristine La2O3 showed only 41% and 65% degradation activity and Ho doped La2O3 showed 52% and 75% removal efficiency for atrazine and chlorpyrifos respectively by using 0.03g/100mL of photocatalysts under solar light exposure of about 80min. The enhanced degradation activity of composite (g-C3N4/Ho@La2O3) as compared to its other counter parts is due to its increased surface area and more active sites provided by g-C3N4 for electrons trapping to cause a delay in electron-hole pair recombination rate. The enhanced surface area also played a key role in adsorbing more pollutant molecules for degradation.

Synthesis, characterization, and photocatalytic performance of gold ions implanted TiO2/graphene nanocomposites for efficient dye photodegradation

The suggested work provides a hydrothermal technique for the synthesis of TiO2/graphene nanocomposites with different weight percentages of graphene (0.0 %, 5.0 %, 10.0 %, and 15.0 %). These composites were implanted with gold ions at a fluence of 1 × 1013 ions/cm2 by using a pelletron accelerator. The structural and physical properties were investigated by utilizing XRD, FESEM, FTIR, EDX, and UV–Vis spectroscopy. The XRD data verified the existence of TiO2 with a rutile crystal phase. FESEM morphology showed that TiO2 particles had aggregated on graphene layers and had a semi-spherical shape. The functional groups present in the sample were identified using FTIR for TiO2 and TiO2/graphene nanocomposites. The stoichiometric ratios of all the constituent elements and the homogeneous composition were confirmed using EDX analysis. The UV–Vis spectroscopy revealed that the optical bandgap decreased from 3.15 eV to 2.80 eV. Additionally, the photocatalytic activity for the degradation of methylene blue (MB) under UV light was investigated. The photocatalytic performance was improved with increased graphene content. The evaluated data reveals that the sample with 10 % graphene has the maximum photocatalytic activity and rate constant. These findings suggest that gold-implanted TiO2/graphene nanocomposites favor photocatalytic applications and use in dye-sensitized solar cells.

Glutaraldehyde (GA) crosslinked PVA/GO-Ag polymer nanocomposite for optoelectronic and optomechanical applications

We report on the fabrication of Glutaraldehyde (GA) crosslinked PVA/GO-Ag nanocomposite (PVA/GO-Ag/GA) via in situ thermal reduction. A careful and systematic investigation on PVA, PVA/GO, PVA-Ag, PVA/GO-Ag, and PVA/GO-Ag/GA nanocomposites has been explicitly conducted to exemplify the GA influence on enhancing the PVA/GO-Ag composite's structural, optical, and functional properties. Finite Difference Time Domain (FDTD) simulations validate the experimental results by scrutinizing the compositional, morphological, and positional influence of Ag nanoparticles (NPs) in the polymer matrix in a systematic and comprehensive manner. The optical transmittance of PVA/GO-Ag/GA is enhanced up to 51 % (increased by ∼ 89 %, 21 %, and 42 % of PVA/GO, PVA-Ag, and PVA/GO-Ag, respectively) due to the GA cross-linker. The band gap of PVA/GO-Ag/GA was found to be 5.289 eV, which is the lowest of the composites mentioned above. PVA/GO-Ag/GA exhibits enhanced dc conductivity of 17.3 × 10−9 Sm−1. Above measured values of transmittance, optical band gap, and electrical conductivity demonstrate that the fabricated GA crosslinked PVA/GO-Ag nanocomposite is an excellent candidate in terms of its applicability in multispectral imaging, optoelectronic, and optomechanical devices.

Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.

Indandione-based materials are promising candidates for organic electronics, offering high electron mobility and tunable optoelectronic properties. In this study, we explore the optoelectronic and photovoltaic properties of indandione-based donor-acceptor (D-A) materials, specifically (R1) and (R2), by introducing malononitrile group acceptors into their molecular structure. These strong electron-withdrawing acceptors are designed to enhance charge transfer and overall material performance. The designed molecules (DM1-DM4) exhibit a low optical band gap of approximately 1.77eV, significantly lower than the reference materials (R1 and R2) at around 2.24eV in a solvent environment. Among the designed molecules, DM4 stands out with superior photovoltaic parameters, including a narrow optical band gap (1.77eV), higher electron affinity (3.49eV), an extended excited state lifetime (10.0ns) owing to its low electron and hole reorganization energies (λe ~ 0.13eV and λh ~ 0.24eV), and improved short-circuit current density (Jsc) of ~ 15.73mA/cm2. Notably, DM4 achieves a power conversion efficiency (PCE) of ~ 18.5%, making it an excellent candidate for device applications. A comprehensive computational investigation was carried out on indandione-based D-A materials with malononitrile group acceptors (DM1-DM4) using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, as implemented in Gaussian 16 software. We examined the electronic and optical properties of the proposed molecules through frontier molecular orbital (FMO) analysis, UV-Vis absorption spectra, density of states (DOS), exciton binding energy (Eb), and transition density matrix (TDM) analysis, utilizing GaussView 6.0 and Multiwfn 3.8 software. The photovoltaic parameters and power conversion efficiency (PCE) were evaluated using the Scharber and Alharbi models.

Photocatalytic Degradation of Transition Metal (Ni) Doped ZnS Nanoparticles Synthesized via Simple Solvothermal Route

Ni doped ZnS nanoparticles were obtained using the simple Solvothermal Microwave Irradiation (SMI) method in this research. This technique is cost-effective and results in a high level of uniformity in particle size. The sample's structural characteristics were examined utilizing XRD Technique, FESEM image, Elemental analysis of the as prepared sample obtained from EDX spectrum and their optical characteristics analysed by using UV-Visible absorption study. The XRD pattern of Ni doped ZnS nanoparticles were to obtain their crystallite size (D), lattice constant (a), and volume of the unit cell (V). As the concentration of Ni dopant increased (0, 2.5, 5.0) M %, the values of the lattice constant decreased, leading to an overall decrease in the volume of the unit cell. FESEM images reveals the sample have uniform surface morphology and EDX analysis give evidence for element Zn, Ni, S presents in the sample. Ni doped ZnS nanoparticle dimension strongly influences their optical characteristics. The optical bandgap, as obtained from UV-Vis measurements, ranges from 3.54 eV to 3.50 eV with doping concentrations varying from 0 M% to 5.0 M% .This adjustment in optical properties suggests that Ni-doped ZnS nanoparticles have diverse applications in optoelectronics, sensors, UV detectors, and as an efficient photocatalyst for degrading pollutants in water. The efficiency of the degradation of Methylene Blue dye by Ni doped ZnS nanoparticles was found to be 75.19%.

Chemical and Green Synthesis, Characterization, Electrical and Antimicrobial Activity of ZrO2 Nanoparticles

ZrO2 nanoparticles were successfully synthesized using a chemical and green synthesis method. Their structural, morphological, optical, anti microbial and electrochemical properties were characterized. The green and chemical synthesis of ZrO2 was achieved by using the ethanolic extract and NaOH as reagents. XRD analysis confirmed the ZrO2 nanoparticles' tetragonal crystal phase. The surface morphological properties under the phases of nucleation, growth and aggregation as well as elementary composition were confirmed by SEM and EDS. The Fourier Transform Infra Red (FTIR) analysis was used to investigate into the functional groups that were present in the molecules of the synthesized nanomaterials. The presence of zirconium oxide nanoparticles with an optical band gap value between 4.73 and 5.48 eV was confirmed by the absorption spectra at 226-232 nm Antimicrobial studies showed that ZrO2 nanoparticles had bactericidal activity at a dose of 10 g/mL against Proteus vulgaris, Eschericia coli, Pseudomonas aeruginosa, Enterococcus faecalis and Staphylococcus aureus. The overall results of this study showed that ZrO2 NPs with excellent bioremediation and antibacterial characteristics were formed. The electrochemical behavior of both ZrO2 nano particles was examined using cyclic voltammetry studies were observed. The maximum enhanced specific capacitance value at a 10 mV/s scan rate.