Band Gap Energy Research Articles

The impact of charge carrier dynamics on the outdoor performance of cesium-lead-halide perovskite photovoltaics

We investigated the optoelectronic characteristics of cesium-based perovskite using various techniques. The steady-state photoluminescence (PL) spectroscopy of this perovskite solar cell composition shows the presence of strong peaks at a wavelength of 759 nm, which that corresponds to a band gap energy 1.63 eV. This band gap energy was estimated using two complementary methods, the PL emission spectra and the UV–vis absorption spectra. The study describes the dependence of photon energy on wavelength using a Gaussian mathematical model. Real-outdoor performance testing was conducted in Ethiopia’s climate during the hottest seasons to study the device performance under outdoor conditions at varying irradiances. Moreover, we investigated power generation from the devices using current–time measurements and analyzed charge carrier dynamics through transient photocurrent measurements.

Comprehensive evaluation of mechanical properties, optoelectronic features, photovoltaic performance, and crystal stability of Ba3MX3 (M = As, Sb; X = Cl, Br, I)

Herein, the first-principles computations are utilized to study the optoelectronic properties, photovoltaic performance, crystal stability, and mechanical features of Ba3MX3 (M = As, Sb; X = Cl, Br, I). Through comprehensive structural stability evaluation, all compounds are determined to be stable. The results indicate that Ba3MX3 (M = As, Sb; X = Cl, Br) is brittle while both Ba3AsI3 and Ba3SbI3 are ductile. The HSE06-based electronic structure calculations show that the direct-gap nature is revealed for six compounds, and the energy band gaps are within the range of 1.35–1.65 eV. The fundamental band gap can be modulated by virtue of X-anion substitution. The low carrier effective masses are disclosed for these compounds. Their optical features exhibit that high solar absorption and weak reflectance and energy loss are observed. Ultimately, an ultra-high theoretical conversion efficiency of 31.9 % is implemented for Ba3MI3 (M = As, Sb). Besides, the remaining four compounds also have high conversion efficiencies within 29–30 %. From the suitability for practical applications, both Ba3AsI3 and Ba3SbI3 are chosen as the best candidates for the absorber layers of effective single-junction solar cells. Our findings unveil the suitability of these inorganic materials for optoelectronic applications.

Effect of glycerin on the physical properties of polyvinyl alcohol/sodium alginate blend

Because of the abundance of sodium resources, sodium-ion batteries (NIBs) offer a promising alternative electrochemical energy storage solution. One of the current roadblocks to the development of NIBs technology is a lack of electrode materials capable of reversibly storing/releasing sodium ions for a sufficiently long time. Thus, this work aims to study, theoretically, the effect of glycerin incorporation on polyvinyl alcohol (PVA)/sodium alginate (Na Alg) blend as electrode materials for NIBs. The electronic, thermal, and quantitative structure-activity relationship (QSAR) descriptors of polymer electrolytes based on a blend of PVA and Na Alg and glycerin are the main topics of this work. These properties are examined here using semi-empirical methods and the density functional theory (DFT). Bandgap energy (Eg) is examined because the structural analysis reveals details regarding the interactions between PVA/Na Alg and glycerin. The findings indicate that the addition of glycerin caused the Eg value to drop to 0.2814 eV. The molecular electrostatic potential surface, or MESP, shows the electron-rich and deficit regions throughout the electrolyte system as well as the distribution of molecular charges. Thermal parameters that are studied include enthalpy (H), entropy (ΔS), heat capacity (Cp), Gibbs’ free energy (G), and heat of formation. Additionally, the study examines several QSAR descriptors, such as total dipole moment (TDM), total energy (E), ionization potential (IP), Log P, and Polarizability. The results show that H, ΔS, Cp, G, and TDM increased with increasing temperature and glycerin content. Meanwhile, heat of formation, IP, and E decreased, improving reactivity and polarizability. Additionally, the cell voltage increased to 2.488 V due to glycerin addition. The overall DFT and PM6 calculations of cost-effective PVA/Na Alg based glycerin electrolytes indicate that they can partially replace lithium-ion batteries due to their multifunctionality, but requires further improvement and investigations.

Na-doped cobalt spinel electrocatalysts prepared by programmed electrostatic spraying for improving OER activity and durability in acidic media

The daunting challenge to establish a trade-off among the activity, durability, and cost of electrocatalysts for oxygen evolution reaction (OER) with sluggish reaction kinetics impedes the practical green energy conversion. Hereby, a non-noble metal-based electrocatalyst (i.e., Na-doped Co3O4) was in-situ prepared by programmed electrostatic spraying as an advanced alternative to the costly and scarce state-of-the-art IrO2 and RuO2-based electrocatalysts. The utilization of this sprayer facilitates intimate contact with the substrate electrode and provides short ion diffusion paths, facilitating efficient electron transport. Additionally, the doping of Na ions into the Co3O4 structure results in structural distortion and charge redistribution, leading to the generation of oxygen vacancies (OVs). These OVs enhance the activity of lattice oxygen atoms, thus enabling rapid and durable oxygen evolution in an acidic media (0.5 M H2SO4). The optimal Na-Co3O4 (AA) exhibits a notably low overpotential of 360 mV@10 mA·cm−2 and at least 200 h stability. In addition, density functional theory (DFT) calculations confirm that the incorporation of Na ions significantly elevates electrical conductivity by decreasing the energy band gap and reduces the free energy barrier for the conversion of *O to *OOH, thereby improving the intrinsic OER activity. Finally, by implanting the catalyst in a single-cell proton exchange membrane water electrolyzer (PEMWE), the current density of 100 mA·cm−2 is achieved at a voltage of 1.62 V. This innovative non-noble metal catalyst holds great potential for scalable PEMWE anodes.

Skeleton design engineering of covalent organic frameworks to enable in situ incorporation of coordination sites for improved extraction of uranyl ions

The development of advanced porous materials for effectively separating uranium from nuclear wastewater or seawater is a highly coveted yet formidable task. However, the importance of the covalent organic frameworks (COFs) skeletons and the specific arrangement of adjacent atoms is often disregarded when configuring coordination settings for chelating molecules. In this study, a novel material for oxygen-enriched COFs was developed. The optimized oxygen-rich COFs showed aligned neighboring bonds and triazine groups along the skeletons, resulting in an increase in uranyl binding sites and a threefold rise in the total number of binding sites. The synergistic interaction of ether bonds and triazine groups in the π-conjugated skeletons significantly reduced the energy band gap, leading to improved uranium affinity and recovery. The adsorption capacity reached an impressive 660 mg/g, surpassing that of most COF-based adsorbents using a chemical coordination mechanism in uranium-containing aqueous solutions. This study provides valuable insights into designing novel adsorbents for uranium separation.

Photovoltaic Performance of Naphthol Blue Black Complexes and their Band Gap Energy

Along with the depletion of petroleum-based fuels, the development of renewable energy resources is a must. One of them is through DSSC (Dye Sensitized Solar Cells) technology, which has a dye sensitizer and semiconductor as the main components. The aim of this research is to investigating the photovoltaic performance of complexes series from metals (Mn(II); Fe(II); Co(II) and Ni(II)) and naphthol blue-black (NB) as a ligand. This investigation also successfully revealed factors that are highly influencing photovoltaic efficiency, namely the band-gap energy and the conductance of metal-NB complexes. The Fe(II)-NB complex has performed the highest photovoltaic activity as a result of the d-d electron transition and MLCT (Metal to Ligand Change Transfer) character which are covered by vivid color from the ligand. The bonding between metal and ligand was shown at a wavenumber of 316.33 cm-1 for M-N bonding and 486.06 cm-1 for M-O bonding. Fe(II)-NB complex had the narrowest band gap energy which is 5.86 eV and had the highest value of conductance and the highest efficiency, namely 0.0925%. This experiment successfully demonstrates that the narrower the energy gap of a molecule, the ability to transfer electrons is faster. Thus, the efficiency of the solar cell becomes higher. This investigation has proven that the narrow band gap makes the electron transfer becomes easier.

Optical Study of Desmodium Elegan Mediated Silver Nanoparticles Using Tauc’s Equation

Green synthesis of metallic nanoparticles is more eco-friendly, simpler, and nontoxic as compared to chemical synthesis. Due to their thermal stability and good electrical conduction silver nanoparticles have significant importance these days. In the present work, the stable silver nanoparticles were prepared from the aqueous solution of AgNO3 by green synthesis technique in which the Desmodium elegan plant extract was used as a reducing and capping agent to convert Ag+ to Ag0. A UV-visible spectrometer is used in the range of 200 nm to 800 nm with a scanning speed of 200 nm per minute, the absorption band is found at a 450 nm peak that indicates the synthesis of silver nanoparticles. The particle size of the nanoparticles was in the range of 11 nm to 70 nm with an average of 45 nm and a spherical shape. Further confirmation of nano size, scanning electron microscopy (SEM) was also utilized for the size distribution and shape of the synthesized nanoparticles. The synthesized nanoparticles SEM studies show irregular spherical morphology with polydispersed trend and the average particle size was found at 45 nm. The absorption band for the synthesized sample was found at 450 nm peak. The bandgap energy was 2.84 eV estimated by Tauc’s equation. This indicates that the synthesized nanoparticles electrically lie in the range of semiconductors and can be used as a biosensor. This synthesis technique is a nontoxic technique so these particles may be used for water treatment.

Synthesis of eco-friendly CaCO3@Zn-Al MMO core-shell nanoflowers photocatalyst using bio–eggshell waste for improved photocatalytic degradation of RhB under visible light irradiation

In this study, a type-I heterojunction was synthesized based on eggshell waste doped mixed metal oxide (ES@ZnAl MMO) for the degradation of RhB dye under visible light irradiation. The ES@ZnAl MMO core-shell was synthesized using waste eggshell and layered double hydroxide (LDH) as primary precursors. After their mechanochemical assembly and thermal treatment, CaCO3 was formed in both calcite and vaterite forms, alongside mixed metal oxides derived from the LDH (ZnO and Al2O3). The formation of a heterojunction between the semiconductors results in an improved activation of sites, a decrease in bandgap energy from 5.72 to 3.44 eV, and an increase in degradation capacity. The elemental composition, morphology, structural, and optical properties of the ES@ZnAl MMO nanocomposite were analyzed using various techniques. The optimal ES@ZnAl MMO photocatalyst demonstrated superior performance, reaching over 98% of RhB dye degradation under optimal conditions, outperforming pure ZnAl LDH, ZnAl MMO, and ES. After five run cycles, the ES@ZnAl MMO heterojunction still maintained a high photocatalytic performance for RhB dye (99%). Furthermore, it displayed high performance in degrading various other pollutants, including OG, IC, MB, and 2.4-DP, with degradation efficiencies of 97%, 99%, 99%, and 87%, respectively. This economically advantageous heterojunction showed its importance in environmental remediation, presenting a promising solution for addressing diverse pollution challenges.

Optical Characteristics and Antibacterial Activity of PVA/ZnO Nanocomposites

The process of solution casting was used to create nanocomposites with different amounts of Zinc Oxide nanoparticles (0.001, 0.002, 0.003, 0.004 and 0.005)g. The structural and optical properties of PVA/ZnO nanocomposites were examined.Scanning electron microscopy (SEM) of (PVA/ZnO) nanocomposite films at 0.003 g and 0.005 g shows ZnONPs appear to form groups and disperse well; for the quantity of ZnONPs to (PVA) polymer, it forms varied shapes in specific areas inside the polymer . UV-Visible spectroscopy was utilized to measure the optical properties in the (200-900) nm wavelength range. Experiments have shown that increasing the amount of ZnONPs in nanocomposites enhances the absorbance spectrum and absorption coefficient of PVA polymer. The energy band gap of PVA polymer decreased as the amount of ZnONPs grew. In a research of the antibacterial activity of these nanocomposites, pathogen microorganisms such as Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, Klebsiella similipneumoniae, and Candida albicans were utilized. According to the findings, the chemical nature and shape of the composites have a substantial impact on antibacterial activity, with antibacterial activity increasing as the amount of Zinc Oxide rise.

Physical Properties of HfO2 Nano Structures Deposited using PLD

On Quartz substrates, high purity transparent conductive the Di-Oxide of the (HfO2) Nano and micro-structure films were successfully coated. The method of (PLD) Deposition using Pulsed Laser, and the influence of laser energy was investigated. The XRD results revealed two distinct phases, cubic and monoclinic crystal shapes. Peaks in the Fourier-transform infrared (FTIR) spectra showed that HfO2 nanofilm was forming.The findings of the optical characteristics reveal an excellent transparency of nearly 80% (89 percent). As the laser wavelength decreases, the optical energy band gap values for Nanostructure of HfO2 were prepared, with values ranging from 5.24 to 5.53 eV. Also, the EDX results showed the appearance of hafnium peaks and oxygen peaks in varying proportions, which confirms that hafnium oxide is definitely obtained The results of the AFM reveal that when the pulsed laser intensity increases, the average grain diameter values increase from 52.96 to 74.54 nm. With regard to optimum pulsed laser energy, the based on I-V characterization, the generated factor ideality for created diodes was discovered to be decreasing, and the corresponding values of the barrier height grew. The ideality factor of the diode made the optimum pulsed laser energy (1800 mJ) was greater (n=3.1).

Synthesis of tin selenide nanoparticles using Polygonum avicular extract decorated on graphitic carbon nitride for enhancing photodegradation of amoxicillin trihydrate and photoproduction of hydrogen peroxide

In this research, tin selenide nanoparticles (SnSe-NPs) were synthesized using Polygonum avicular extract via the hydrothermal method and decorated on graphitic carbon nitride (g-C3N4) by the simple sonicated method to produce SnSe/g-C3N4 composites. The characterization and properties of the SnSe/g-C3N4 composites, as compared to pristine SnSe and g-C3N4, were determined by Fourier-transform infrared spectroscopy, X-ray powder diffraction, scanning electron microscope, transmission electron microscopy, field emission scanning electron microscopy, X-ray photoelectron spectroscopy, ultraviolet–visible diffuse reflectance spectroscopy, Mott-Schottky, and electrochemical impedance spectroscopy. As a result, the SnSe-NPs possessed the rod-like shape and after the decoration onto the g-C3N4 sheet surface, it reduced the bandgap energy of the g-C3N4 from 2.58 downward 1.43 eV. Besides, the photoactivities of the 10-SnSe/g-C3N4 catalyst were investigated via both sides of amoxicillin trihydrate (AMXT) photodegradation and hydrogen peroxide (H2O2) photoproduction, in which the results were achieved 87.84 % AMXT and 85.48 μM H2O2, respectively, under visible light. Furthermore, the photodegradation was consistent with the pseudo-first-order kinetics and it performed the highest photodegradation at pH ∼5, while the importance of isopropyl alcohol as a trapping agent and •O2− radicals was affirmed in the H2O2 photoproduction. Moreover, the photoproduction of H2O2 was remained after 4 cycles achieved at 62.70 % in the final cycle, which demonstrated the stability and reusability of the 10-SnSe/g-C3N4. These aforementioned results demonstrate that the SnSe/g-C3N4 material is a promising candidate for addressing environmental pollution and energy scarcity issues.

Facile synthesis of azines by carboxylic acid esters as catalyst and facilitation of intersystem crossing (ISC) in azines by azine chromophore

Development of new organic synthetic methods fascinating the researchers which facilitating the increasing demands of the modern society, environmental friendly with high efficiency and low cost. The introduction of chromophores in an organic molecules facilitating intersystem crossing (ISC) to harvest both singlet and triplet excitons is also currently demanding field. We report a facile synthesis of symmetrical azines from carbonyl compounds and hydrazine hydrate with carboxylic acid esters as catalyst in methanol. This reaction presents a condensation of primary amino groups in hydrazine hydrate and carbonyl compounds took place simultaneously in a very short refluxing time. The prepared azines 1–10 were structurally analysed by various analytical techniques such as LC-MS1, H NMR13, C NMR, UV-Vis, FTIR and single crystal X-ray diffraction. Photoluminescence properties of prepared azines were recorded in CCl4 at 1 × 10−3 M and excitation range from 329 to 362 nm. The photoluminescence analysis results revealed that compounds 1–10 (except 8) were showed delayed fluorescence and 8 was showed fluorescence property. The photophysical properties of compounds 1–10 such as electron density and band gap energies was calculated by density function theory. This results revealed that the intra-molecular charge transfer occurs within the azines. The azine function in the azines enabling intersystem crossing hence, it is showing phosphorescence.

Investigation on induced smectic phases in double hydrogen bond liquid crystal complexes derived from aromatic carboxylic acids: Experimental and quantum chemical approaches

In the present study, double Hydrogen bond liquid crystal (HBLC) complexes in different mole ratio (1:1 and 1:2) have been isolated from symmetrical aromatic dicarboxylic acid of non-mesogenic compound 1,3-Phenylenediacetic acid (1,3-PDA) and mesogenic compound 4-n-dodecyloxybenzoic acid (12 OBA). Fourier transform infrared Spectroscopy (FTIR) explores the presence of functional groups in the title complexes. Formation of H-bond between 1,3-PDA and 12 OBA is experimentally confirmed by observing the FTIR peak at 3639 cm−1 (1:1 ratio). Induced mesophases and its textures along with transition temperatures are analyzed using polarizing optical microscope (POM) and differential scanning calorimetry (DSC). The layered structures (smectic phases) and their molecular mechanism has been analyzed using density functional theory (DFT). Further, the establishment of H-bond in the title complex has been investigated with the aid of optimized geomentry, molecular electrostatic potential (MEP) and reduced density gradient (RDG) analysis. The band gap energy of title complex (1:1) is calculated by UV–Vis spectrometer and the same has been justified by HOMO-LUMO studies. Maximum absorption in the UV region and moderate bandgap energy (Eg = 4.22 eV) of the title complex clearly indicates its potential application in NLO, optoelectronics and laser tuning devices. In addition to that, LC parameters and its effect on mesophase are reported using experimental and computational methods.

Synthesis of ZnO NWs via Thermal Evaporation Technique

Zinc oxide nanowires ZnONWs were successfully synthesized on glass slides. The synthesis was conducted firstly by the deposition of 12 µm a thin film of Zn metal by thermal evaporation. Secondly,the coated film was annealed at a temperature of 600 ºC in air for four hours to grow the ZnO nanowires. It have been observed that the produced nanowires were grown in a vertical orientation and having a high density, very long, and a minimal aspect ratio. The crystal structure and morphology of ZnO nanowires were investigated with X-ray diffraction (XRD) and scanning electron microscopy (SEM). The UV-visible spectrophotometer was also used to calculate the optical parameters from the absorption spectrum and show a band gap energy around 3.25 eV. The crystal structure of the material was revealed to be polycrystalline with a preferred orientation in the direction of [101]. Small average crystallite size was calculated about 17nm The wires can be measured to have a length of around 10 µm with diameters ranging from 50 to 100 nm. This could be used for gas sensor applications. In addition, this ZnONWs structure has a maximum transmittance (100%) which can be a good candidate for many optoelectronic apllications.

Sonochemical preparation of powerful S-scheme Zr(HPO4)2/g-C3N4 heterojunction for photocatalytic degradation of rhodamine B under natural solar radiations

An effective Zr(HPO4)2/g-C3N4 S-scheme heterojunction was synthesized by sonochemical coupling of Zr(HPO4)2 nanoparticles as an oxidative photocatalyst [EVB = +3.0 eV] with g-C3N4 nanosheets as an effective reductive photocatalyst [ECB = −1.25 eV] for photocatalytic degradation of rhodamine B dye under natural solar radiation of 1000 W power. The physicochemical properties of the as-synthesized heterojunctions were investigated by X-ray diffraction [XRD], N2-adsorption-desorption isotherm, diffuse reflectance spectrum [DRS], photoluminescence [PL], scanning electron microscope [SEM], X-ray photoelectron spectroscope [XPS], and high resolution transmission electron microscope [HRTEM]. The experimental results implied the agglomeration of Zr(HPO4)2 nanoparticles on g-C3N4 sheets which reduced the specific surface area of the solid specimen from 88 to 21 m2/g. The significant increase in the photocatalytic degradation rate of RhB dye with introducing Zr(HPO4)2 nanoparticles implied that Zr(HPO4)2 plays a crucial role in reducing the band gap energy and remarkable increasing in the rate of electron-hole separation. The photocatalytic experiments implied that incorporation of 5 wt% Zr(HPO4)2 on g-C3N4 sheets destroyed 98 % of RhB dye during 3 h of light illumination with pseudo-first-order rate of 0.048 min−1. The remarkable enhancement in the photocatalytic performance of Zr(HPO4)2/g-C3N4 heterojunctions was ascribed to successful generation of an effective S-scheme heterojunction with strong redox power, utilizing of both hydroxyl and superoxide radicals in the degradation process and limiting the electron-hole recombination rate. Based on scavenger experiments and terephthalic acid PL analysis, the S-scheme pathway was chosen as the proposed mechanism for photocatalytic charge transfer. The as-synthesized Zr(HPO4)2/g-C3N4 heterojunction with exceptional redox power is considered a novel candidate for destructing organic pollutants that exist in industrial wastewater.

Improved photocatalytic activity triggered by UV light, as well as electrochemical sensing characteristics of MgO nanoparticles

ABSTRACT The current study’s objective was to investigate the potential applications of synthesised magnesium oxide nanoparticles (MgO NPs) as green fuel through solution combustion with leaves of tulsi (holy basil). The end product was further calcined for 3 h at 800°C to produce a well-crystalline nanomaterial. Transmission electron microscopy (TEM) examinations indicated a typical crystallite size of approximately 52 nm, determined by applying Scherer’s formula. The results from the scanning electron microscope (SEM) revealed a morphology that is clumped, puffy, and porous. The energy band gap (Eg) values for MgO NPs were determined to be 4.31 eV using DRS data, verifying the semiconductor behaviour of the NPs. Degradation experiments were conducted on two dyes, Fast Blue (FB) and Fast Orange (FO), exposed to UV light for 90 minutes. Under UV light, the photocatalytic degradation of FO (80.35%) and FB (80.5%) reached their maximum. A graphite paste electrode was used for cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and sensor investigations. The cyclic CVs of the MgO NPs-modified graphite paste electrode in 0.1 M NaOH were scanned at 10 to 50 mV/s to determine the specific capacitance values of 250.3 Fg−1. Based on the acquired EIS data, the MgO NPs used as the electrode displayed pseudocapacitive capacitor characteristics. Further, the proposed sensor was employed to determine the Pb2+ and Li+ ions in water and showed sensitivity in the order of 0.005 and 0.006 A. Therefore, MgO NPs synthesised via green solution combustion may have excellent applications as photocatalysts and electrochemical sensors.

Green synthesis of silver nanoparticles using Lepidium sativum seed mucilage as a bioreductant/capping agent for efficient antibacterial and photocatalytic activities

Contamination of aquatic resources with organic dyes and pathogenic bacteria ranks among the most serious threats to human survival and the environment. The current work investigated L. sativum seed mucilage as a reducing and capping agent for Ag NPs. From UV–vis spectroscopy, the characteristic surface plasmon resonance peak and the band gap energy of as-fabricated NPs were 440 nm and 2.07 eV, respectively. SEM revealed irregular-shaped NPs with an average diameter of 73.85 nm and EDX disclosed Ag along with C, O, and Si from mucilage’s biomolecules. The antibacterial and antibiofilm results showed higher inhibitory effects against the Gram-positive (B. cereus) than the Gram-negative (E. coli, and E. aerogenes) bacteria. The biosynthesized NPs were impressive in degrading methylene blue (MB, 89.45 %) and methyl orange (MO, 84.78 %) under optimized conditions viz., dye solution (20 ppm), photocatalyst dose (5 mg), light intensity (UV index of 10 +), and irradiation time (120 min). The kinetic data strongly supported the pseudo-first order model with maximum adsorption capacities of 787.40 and 724.64 mg/g for MB and MO, respectively as determined through the Langmuir isotherm model. The photocatalyst exhibited sufficient stability even after six repeated cycles, highlighting its suitability for industrial and commercial applications.

Facile modification of TiO2 as S-Scheme multifunctional materials for environmental protection and energy-storage applications

This paper reports a simple one-step modification of commercial TiO2 with a conducting polytrimethoxyslilypropyl aniline (PTMSPA, a polyaniline derivative having silyl networks) to have multi-functional (photocatalytic, optical, pseudocapacitive, hydrophobic, porous, antibacterial, and electromagnetic interference shielding (EMI)) properties and demonstrates associated applications. We present the S-Scheme heterojunction (SHJ) formation between TiO2 and PTMSPA through band position alignments and designate the resultant TiO2 - TiO2- based SHJ multifunctional materials as MF-TSSM. The internal electric field that is generated at the interface facilitates the transportation of the photogenerated electron transfer . The XRD pattern of MF-TSSM exhibits mainly the peaks of anatase TiO2. The TEM image of MF-TSSM indicates that the TiO2 particles are spherical in shape with sizes showing variations in diameters ranging from 60 nm to 250 nm depending on the experimental conditions of preparation and TiO2 particles are homogeneously distributed within the PTMSPA matrix. The optical energy band gap of MF-TSSM is 1.60 eV, a much lower value than PTMSPA (3.02 eV), suggesting that the composite formation between TiO2 and PTMSPA. The contact angle of MF-TSSM is significantly increased to 47.1 ° from 8.0 of TiO2, informing the increase of hydrophobic characteristics. The rate constant (k) for methylene blue photodegradation was 0.030 min-1, and 0.010 min-1 for MF-TSSM and pristine TiO2, respectively, The MF-TSSM composite exhibits a higher specific capacitance value (28.7 F/g) than TMSPA (21.1 F/g). At a frequency of 0.42 THz, MF-TSSM and PTMSPA exhibit return loss features indicating good EMI shielding performance. The MF-TSSM has been tested against two different Gram-positive and Gram-negative bacterial strains. The nanoparticles were evaluated at doses of 10, 20, 40, and 80 µg/ml. The results indicated that Klebsiella pneumoniae demonstrated a greater zone of inhibition, ranging from 9 mm at 10 µg/ml to 23 mm at 80 µg/ml, indicating increased susceptibility. Pseudomonas aeruginosa exhibited reduced inhibition zones, ranging from 10 mm at 10 µg/ml to 14 mm at 80 µg/ml, indicating increased resistance. The excellent effectiveness of MF-TSSM against various Gram-positive and Gram-negative pathogenic bacteria is explained by the interaction between reactive oxygen species and the cellular components of the bacteria as well the electrostatic interaction arising between positive charges in TMSPA and negative charges in the cell components, resulting in notable cytotoxicity and damage to the bacterial cells. The research underscores the capability of these modified TiO₂ nanoparticles in addressing bacterial infections, with efficiency differing by bacterial strain.

Amplifying energy storage and production efficiency: Utilizing BaS3: Ni2S3: Sb2S3 synthesized from dithiocarbamate precursors for enhanced and sustainable energy solutions

During this period of increasing energy use, the scientific community and energy stakeholders have been closely monitoring electrochemical energy storage. In an attempt to enhance the functionality of charge storage devices, diethyldithiocarbamate ligand is employed as a chelating agent during the production of the novel BaS3: Ni2S3: Sb2S3. The semiconductor BaS3: Ni2S3: Sb2S3, which was made in an environmentally friendly manner, showed good photoactivity due to its 2.97 eV energy band gap and light absorption. The resultant chalcogenide had an average crystallite size of 19.69 nm and displayed outstanding crystallinity with mixed crystallographic phases. Furthermore, infrared spectroscopy was used to investigate metallic sulfide connections, and the findings indicated that they varied between 500 and 875 cm−1. This chalcogenide featured varied sites for electrochemical reactions due to its morphology. The electrochemical performance of BaS3: Ni2S3: Sb2S3 was assessed using a conventional three-electrode setup. With a specific capacitance of up to 1019.4 F g−1 and a power density of 11931.26 W kg−1, BaS3: Ni2S3: Sb2S3 has proven to be an excellent electrode material for energy storage. This remarkable electrochemical performance was further reinforced by the comparable series resistance (Rs) of 0.57 Ω. During electrocatalysis, the electrode produced an OER overpotential with a Tafel slope of 348 mV and 119 mV dec−1. In contrast, the overpotential and Tafel slope in terms of the HER activity and were 211 mV and 100 mV/dec, respectively.

Exploration of physical aspects of Li2AgAsZ6 (Z = F, Cl, Br, I) double perovskites for energy harvesting perspectives

Using density functional theory, the current investigation investigates the physical attributes of the halide double perovskites Li2AgAsZ6 (Z = F, Cl, Br, I). The cubic layout and values of the octahedral and tolerance factors have been evaluated to confirm phase stability. The formation energy of each perovskite has been calculated to ensure thermodynamic stability. The electronic properties have been elaborated, which indicates the semiconductor behavior of Li2AgAsZ6. The calculations exhibited that the energy band gaps of Li2AgAsF6, Li2AgAsCl6, Li2AgAsBr6, and Li2AgAsI6 are 2.35 eV, 2.08 eV, 1.57 eV, and 1.05 eV, respectively. We also computed and comprehensively studied the optical characteristics of these materials in the energy range of 0–8 eV. These materials demonstrate absorption bandwidth in the visible range and are viable contenders for optoelectronic applications. To determine the transport and thermodynamic aspects, we used the BoltzTraP and Gibbs2 codes, respectively. The figures of merit values are observed as 0.79, 0.77, 0.76, and 0.71, respectively. Thermodynamic properties confirm the high-temperature stability of studied materials. Finally, these perovskites can benefit photovoltaic and thermoelectric devices, further requiring experimental validation.