Gap Values Research Articles

Comparative study of optical properties and photocatalytic performance of Cd0.4Mn0.6O nanocomposites incorporated with different metal oxides

The structural, optical, and photocatalytic properties of Cd0.4Mn0.6XO nanocomposites with 50 wt% of X were investigated (X denotes ZnO, SnO, CuO, Al2O3, Fe2O3, NiO, and CoO). The crystal structure of Cd0.4Mn0.6XO nanocomposites is composed of the monoclinic Cd2Mn3O8 phase, along with other individual phases dependent on the type of X dopant. The crystallite sizes are between 11.07 nm for CoO and 23.65 nm for ZnO, whereas the particle sizes are between 9.75 nm for ZnO and 35.61 nm for Fe2O3. The SnO, NiO, and CoO nanocomposites had the highest values of the effective surface area of 29.71, 26.3, and 24.1 m2/g, respectively. The NiO and SnO nanocomposites had the highest and lowest absorbance, respectively, notably at wavelength below 400 nm. SnO, NiO, CuO, and Fe2O3 nanocomposites have the highest values of energy gap (Eg > 2 eV), whereas CoO, ZnO, and Al2O3 nanocomposites have the lowest Eg values (<2 eV). The SnO nanocomposite exhibited the highest values of refractive index, q-factor, lattice dielectric constant (εL), free carrier density (Nm∗), and optical/electrical conductivity when compared to the other Cd0.4Mn0.6XO nanocomposites. Interestingly, the values of εL, and Nm∗ were enhanced to 21.2 and 4.9 × 1057 cm−3g−1 for SnO nanocomposite, followed by NiO and Fe2O3 nanocomposites. The photodegradation efficiency towards methylene blue (MB) using the Cd0.4Mn0.6XO catalysts after 3 h of irradiation equals 97.94, 76.43, 74.43, 71.32, 65.98, 62.86, and 48.55 % for ZnO, NiO, SnO, Fe2O3, Al2O3, CuO and CoO nanocomposites, respectively. The photocatalytic performance of Cd0.4Mn0.6XO catalysts towards MB was compared to earlier investigations and a scavenger test was performed to validate the formation of reactive oxygen species. The features of Cd0.4Mn0.6XO nanocomposites are convenient for light-emitting diodes, solar cells, reduced electronic noise, high-power operation, and water purification.

Nonlinear optical parameters and electronic properties of plasma polymerized methyl acrylate thin films

Plasma polymerized methyl acrylate (PPMA) thin films were fabricated on a borosilicate glass substrate at a plasma power of 28 W to study nonlinear optical parameters and electronic properties. X-ray Diffraction analysis confirmed the amorphous nature of the PPMA films, while Attenuated total reflectance Fourier transform infrared spectroscopy indicated monomer fragmentation due to plasma polymerization. Field emission scanning electron microscope images of the films display a water wave-like structure. PPMA films demonstrated thermal stability up to approximately 574 K in both N2 and air environments. The values of direct band gap energies increase from 3.30 to 3.41 eV with increasing film thicknesses, whereas the Urbach energy values show in an opposite manner. The Wemple-DiDomenico model was employed to analyze both the oscillator energies ranging from 5.54 to 6.44 eV and the dispersion energies ranging from 10.56 to 12.89 eV. The static linear refractive index showed typical dispersion behavior, with film thickness conforming to Moss's rule. The nonlinear refractive index and 2nd and 3rd order nonlinear susceptibilities decrease with increasing the studied films. The lattice dielectric constant values exceeded the high-frequency dielectric constant, indicating the presence of lattice vibrations and free carriers. Electronic parameters are fluctuating with increasing film thickness. The observed changes in nonlinear optical parameters and electronic properties highlight the potential of PPMA films for applications in photovoltaic and optoelectronics.

Regulating novel tunable green to red upconversion luminescence in Er3+/Yb3+ co-doped SrBi2Nb2O9 ferroelectric ceramic

A series of SrBi2-x-yNb2ErxYbyO9 (SBN) ferroelectric ceramics co-doped with Erbium and Ytterbium have been fabricated through solid-state approach, the formation of pure phase SrBi2Nb2O9 has been confirmed by XRD spectra corresponding to orthorhombic geometry having phase group A21am. The lattice parameters and volume of the unit cell increase with the content of Yb3+. SEM study revealed the randomly oriented plate-like structure of SBN having average particle sizes ranging from 0.9 μm to 2.23 μm. The FTIR characteristic bands are found at wavenumber 602 cm−1 and 812 cm−1. In Photoluminescence (PL) spectra, two green emission bands (524 nm and 549 nm) and one weak red band (660 nm) are acquired using a 488 nm excitation wavelength. The diffuse reflectance spectra (DRS) of ceramic compounds reveal that the values of band gap ranges from values 2.7–3.1eV. Two UCL bands are seen at wavelength 533 nm, and at wavelength 554 nm in the green part of the upconversion photoluminescence (UCL) spectra, and a single band observed at a wavelength of 672 nm in the red region upon excited by 980 nm laser. The green band dominates for initial concentration up to x = 0.03, y = 0.03 after which red emission dominates with increasing concentration of Yb3+. The dependence study of pump power on UCL emission intensity reveals that there are two photons are involved in UC emissions of green and red. The time decay analysis of SBN composition showed that the average decay time of Er3+ is 70μs and that of the co-doped system (Er3+/Yb3+) is 37 μs

Fabrication, Physical, Structural, Optical Properties, and γ‐Ray Attenuation Attributes of Germanate Borosilicate Glasses: Role of GeO2

AbstractSamples of germanium borosilicate glasses with chemical formula 50.5B2O3 + 0.5CeO2 + 10SiO2 + (20‐x) CaO + 19Na2O + XGeO2 with 0 (GeO0) ≤ X ≤ 5 (GeO5) mol% were fabricated by using the melt quenching technique. Structure, physical, and optical properties as well as radiation attenuation capacity was examined. XRD data confirmed that GeOX samples were in amorphous state. The density (ρ) of the prepared glass samples increased from 2.24 to 2.55 g/cm3, while the molar volume (Vm) slightly declined from 26.8 to 26.42 cm3/mol. The UV absorption edge shifted to a higher wavelength as the concentration of GeO2 increased. The values of direct band gap ranged from 3.36 to 2.91 eV, and the indirect ranged from 3.12 to 2.75 eV. Urbach energy (Eu) values fluctuated between 0.65 to 0.16 eV. As the Ge4+ ion increased, the glass sample's refractive index enhanced. Mass attenuation coefficients (MACs) of GeOX samples increased from 6.788 to 10.381 cm2/g at 0.015 MeV. The GeO5 sample possessed the lowest half value layer (HVL) and mean free path (MFP). Effective atomic number (Zeff) of GeOX possessed the same trend of MAC. Results confirmed that the suggested GeOX glasses can be applied in different optical and radiation attenuation applications.

Comparison of gas-sensitive properties of Pb, Pd and Pt metal-doped Ti3C2X2 for aqueous zinc ion battery H2 gas

This work aims to provide early warning of uncontrolled reactions in aqueous zinc-ion batteries by timely and effectively detecting H2 gas. The large specific surface area and rich pore structure of Ti3C2X2 (X = F, O, and OH) make it a good gas-sensitive sensing material, and the gas-sensitive properties of the material can be improved by metal doping. Therefore, in this paper, the gas-sensitive response properties of Pb, Pd and Pt metal-doped Ti3C2X2 (M-Ti3C2X2) to H2 are compared based on density functional theory (DFT) calculations. The adsorption mechanism was analyzed by structure optimization, density of states, frontier molecular orbital theory and differential charge density, and the results were in high agreement. Doping of three metals, Pb, Pd and Pt, improved the adsorption capacity of Ti3C2X2 for H2 gas to different degrees. The simulation results show that the energy gap of Pb-Ti3C2(OH)2 adsorbed gas changes most obviously, and the maximum change value of energy gap (Eg) is 297.56 %. And Pt-Ti3C2F2 and Pt-Ti3C2O2 adsorbed H2 with large adsorption energies and large charge transfers indicating that they can be used as H2 removers. The energy gaps after the adsorption of H2 by M-Ti3C2O2 are 0.109 eV, 0.163 eV, and 0.082 eV, and the change of Eg is 24.77 %, 16.56 %, and 67.07 %, respectively. The change of Eg for the adsorption of H2 by Pt-Ti3C2O2 adsorbed H2 with a resistivity change of 67.07 %. This is caused by the irreversibility of adsorption due to too strong adsorption resulting in elongation of Pt-O bond length after adsorption. For the detection of H2, the properties of several doped materials were ranked as follows: Pb-Ti3C2(OH)2 > Pt-Ti3C2O2 > Pb-Ti3C2F2 > Pb-Ti3C2O2 > Pd-Ti3C2O2 > Pd-Ti3C2(OH)2 > Pt-Ti3C2F2 > Pt-Ti3C2(OH)2 > Pd-Ti3C2F2. In summary, it is shown that Ti3C2X2 doped with Pb, Pd and Pt metals is a potential H2 gas-sensitive material that can be a new material for online monitoring of fault gas content in aqueous zinc-metal energy storage batteries.

Mainchain and Sidechain-involving H-bonded Asymmetric Polyimides Containing Rigid Amide and Flexible Ether Linkages

Hydrogen bonds (H-bonds), usually mainchain amide H-bonds, have been well recognized to play important roles in modulating the properties of polyimides (PIs) by strengthening macromolecular interaction. While the structure-properties relationships of symmetric mainchain amide H-bonded PIs have been extensively researched, the asymmetric H-bonded PIs, particularly those containing rigid-flexible backbone structure, and sidechain-involving H-bonds, have been rarely explored. Herein, starting from designed synthesis of diamine monomers, we present two series of asymmetric PIs containing rigid amide and flexible ether linkages that form mainchain amide-amide and amide-imide H-bonds, lacking or bearing pendent trifluoromethyls (-CF3) that form sidechain-involving amide-CF3 H-bonds. The presence of these three types of H-bonds were revealed by RDF simulation and confirmed by FTIR. Mainchain H-bonded PIs (PI-Ax) show higher Tg than sidechain-involving H-bonded PIs (PI-Tx), while PI-Tx series exhibit higher optical transparency and hydrophobicity, lower dielectric constant (ε') and better mechanical properties than PI-Ax. The general researches on the PIs’ solubility, WAXD spectra, thermal properties, fluorescence emission and optical transparency, the dihedral angles (φ), fractional free volume (FFV), theoretical gas transport properties, chain geometry optimization and HOMO-LUMO energy gap (ΔE) values have been comprehensively carried out from the aspects of both experiments and theoretical calculation.

Photonic device application of a self-driven MXene based nanocomposite

MXene based ternary composite photonic device was fabricated and characterized for the detection of different illuminations. The single chain polymer-cobalt phthallocyanine (SCP-CoPc) carrying metallised pthalocyanine macro ring was used as a polymer for the preparation of ternary composite. The Fourier Transform Infrared Spectroscopy (FT-IR), Transmission Electron Microscopy (TEM), Scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDX) were used to differentiate MXene/ZnO/SCP-CoPc composite prepared. The presence of Ti, C, O, Zn and Co elements in the structure of the composite was confirmed by EDX. The electrical properties of planar interdigital coated MXene/ZnO/SCP-CoPc (1:1:1 by wt) were investigated for photovoltaic application. The photo-generated carriers contribute to the current flow, and the linear photoconductivity behaviour in current measurements with different illuminations such as 20, 40, 60, 80 and 100mW/cm2 indicates the possible photo device use of MXene/ZnO/SCP-CoPc nanocomposite. The photocurrent increased from 20mA/cm2 to 100mA/cm2 with the light intensity at 0.5V was tuned from 28 to 280 μA. The forbidden energy gap (Eg) value of the MXene/ZnO/SCP-CoPc ternary composite from optical measurements was was found to be 2.36eV. Experimental results showed that the presence of SCP-CoPc and ZnO (zinc oxide) in the ternary nanocomposite increased the ε' and ε" values of MXene. The ε′ and ε″ of the ternary composite is 13.0, 26217 at 1kHz and room temperature, respectively. The current-time results suggest that MXene based ternary composite photonic device is a self driven photodevice as the the device can detect light without any external voltage bias.

Study on the tunable band gap of LiNaPb2Br6 superlattice and its optical properties

The property changes between APbBr3 (A = Li, Na) and LiPbBr3/NaPbBr3 superlattice (LiNaPb2Br6), as well as the electronic structure and optical properties of LiNaPb2Br6 under various pressures, have been investigated using the GGA-PBE method based on first-principles. The research shows that the band gap (Eg) value of LiNaPb2Br6 is 1.674 eV at 0 GPa, which is between that of LiPbBr3 and NaPbBr3. Meanwhile, the results indicate that the Eg of LiNaPb2Br6 gradually decreases with the increase in pressure, reaching 0.080 eV at 7 GPa, and its valence band top crosses the Fermi level at 8 GPa. Therefore, by combining the construction of superlattices with the application of pressure, the Eg of LiNaPb2Br6 can be continuously regulated in the range of 0–1.674 eV. Since the optical properties of a material primarily depend on its band structure, the optical properties of LiNaPb2Br6 can be widely adjusted by continuously tuning the Eg of this superlattice. The calculated results demonstrate that the optical properties of LiNaPb2Br6 were optimized in comparison to APbBr3 (A = Li, Na). In addition, the increase in pressure improves the absorption capability of LiNaPb2Br6 in both the visible and ultraviolet regions, thereby expanding the potential applications of LiNaPb2Br6 in the optical field.

Electrochemical synthesis of multicolor carbon dots with room temperature phosphorescence to thermally activated delayed fluorescence via surface state modulation

Solid-state multicolor carbon dots (CDs) have attracted tremendous attention due to their wide applications. However, the fluorescence quenching of solid-state CDs occurs due to the π-π stacking or energy transfer between adjacent carbon dots. In addition, it is difficult to observe the afterglow of solid-state CDs due to their self-quenching and deliquescence. Here, electrochemically prepared multicolor CDs emit the solid-state fluorescence and afterglow emission with lifetimes up to 657 ms by embedding the CDs into urea matrix. More importantly, the surface amino groups and C = O bonds regulate the afterglow emission of CDs from phosphorescence and thermally activated delayed fluorescence at room temperature. Surface amino groups of multicolor CDs can enhance the spin–orbit coupling, increase the intersystem crossing (ISC) and reverse intersystem crossing (RISC). Thus it can promote the generation of triple excited states and regulate the singlet–triplet energy gap value from 0.384 to 0.026 eV. The formation of covalent bonds stabilizes the single and triple excited states and inhibits the non-radiative recombination, which achieves the enhanced fluorescence and visual afterglow of multicolor CDs. The fluorescence and afterglow CDs can be applied to dual signal imaging and anti-counterfeiting, which broadens the practical applications for solid-state CDs via surface state modulation.

Structural, spectral characterization and dielectric properties of azidopentamminecobalt(III) complex salts containing SiF62‒ and IO3‒ anions

In the present work, two new cobalt(III) complex salts [Co(NH3)5N3]SiF6∙2H2O (1) and [Co(NH3)5N3]IO3.Cl.H2O (2) were synthesised. The crystals were grown by the slow evaporation solution technique at room temperature, and their structure was determined by means of single crystal X-ray diffraction studies. Complex salt (1) crystalizes in orthorhombic P212121 space group, with cell parameters a = 8.8969(9) (Å), b = 10.0689(10) (Å), and c = 14.1254(14) (Å). Complex salt (2) crystalizes in triclinic P-1 space group with cell parameters a = 6.8220(9) (Å), b = 7.1709(9) (Å), and c = 12.8742(15) (Å). The band gap values for (1) and (2) have been calculated using Tauc's method, yielding values of 1.72 eV for (1) and 2.51eV for (2). Furthermore, the dielectric constant properties of [Co(NH3)5N3]SiF6∙2H2O (1) and [Co(NH3)5N3]IO3.Cl.H2O (2) have also been studied, and results indicate the high conduction nature of [Co(NH3)5N3]SiF6∙2H2O (1) .

Advancements in CuO nanoparticle technology: synthesis, characterization of copper oxide nanoflowers

Abstract Nanostructured materials, including metal and metal oxide nanoparticles, play a crucial role in advancing diverse scientific and technological areas. Transition metal oxides such as CuO are integral to developments in fields like antibacterial treatments, solar energy conversion, sensing technologies, catalysis, magnetic storage, supercapacitors, and semiconductor devices. This research is centered on the hydrothermal synthesis of pure copper oxide nanoflowers, which are noted for their extensive surface areas. Zeta potential analysis, ultraviolet-visible spectrophotometry, field-emission scanning electron microscopy, and Fourier-transform infrared spectroscopy were some of the methods utilized to characterize these nanoparticles. The results showed that band gap energies, crystallite size, and lattice characteristics are all greatly affected by CuO. XRD results indicated a covellite monoclinic polycrystalline structure predominantly orientation with average crystallite sizes around 15.84 nm. FE-SEM imagery depicted the hierarchical, cauliflower-like structure of the CuO nanoparticles. Optical assessments revealed band gap values ranging from 2.58 eV. The findings underscore the broad potential of CuO nanoflowers across various technological applications.

B3LYP and B3PW computations of BaSnO3 and BaZrO3 perovskite (001) surfaces

By means of the B3LYP and B3PW hybrid exchange-correlation functionals, as it is included in the CRYSTAL computer code, we performed ab initio computations for BaSnO3 and BaZrO3 perovskite (001) surfaces. For BaSnO3 and BaZrO3 perovskite (001) surfaces, with a few exceptions, all atoms of the upper surface layer relax inwards, all atoms of the second surface layer relax outwards, and all third layer atoms, again, relax inwards. The relaxation of BaSnO3 and BaZrO3 (001) surface metal atoms for upper two surface layers, for both BaO and BO2-terminations, as a rule, are considerably larger than the relaxation of relevant oxygen atoms. The BaO (1.30 eV) and ZrO2-terminated (1.31 eV) BaZrO3 (001) surface energies are almost equal. The BaZrO3 perovskite BaO (4.82 eV) and ZrO2-terminated (4.48 eV) (001) surface Г-Г band gaps are reduced regarding the respective bulk Г-Г band gap value (4.93 eV). The B–O chemical bond populations in BaSnO3 and BaZrO3 perovskite bulk always are smaller than near their SnO2 and ZrO2-terminated (001) surfaces, respectively.

Investigating optical, structural and morphological properties of CuxZn1-xS thin films

Abstract CuxZn1-xS (CZS) Nano crystallized thin films with (x=0.25,0.5,0.75) were grown from alloy by thermal evaporation technique on glasses substrates at room temperature in a vacuum ∼ 2 × 10 −5 mbar with 450±20 nm thickness. The Cu content concentration effects on structure, morphology besides optically property of these films were investigated. X-ray diffraction (XRD) technique and Atomic force microscopy (AFM) were used to investigation the structural and morphological properties of CuxZn1-xS films. XRD analysis offered that these films had poly crystalline hexagonal structure with preferred orientation along (201) plane and mixed of of CuS-ZnS structure. The crystallites size changing with Cu concentration were found as (4.12, 5.5, 8.4) nm respectively. Using AFM measurements to investigate morphological properties of these films, the grain size for CuxZn1-xS films differs with Cu content thru uniform distribution. UV-Vis absorption spectroscopy was used to investigation the optical characterization of CuxZn1-xS films as a function of Cu content. The direct band gap values of these films were found decrease with increasing Cu content as (2.45, 2.4, and 2.3) eV respectively and the optical constant affected with Cu content. The CuxZn1-xS films have suitable optical characteristics which can used it for solar cell applications.

Dysprosium ion concentration variations and their comprehensive influence on the physical, structural and optical properties of multi-component borate glasses for luminescence tailoring

A set of Zinc Strontium Lithium Fluoroborate (ZSLFB) glasses with different concentrations of Dysprosium ions (Dy3+) was created using the melt quench technique. The presence of non-crystallinity and various functional groups have been confirmed via X-Ray Diffraction (XRD) and Infrared Fourier Transform FT-IR measurements, respectively. The band gap values obtained from Tauc plot were utilised to analyse the optical characteristics. The photoluminescence (PL) emission spectra display three well-defined intensity peaks at wavelengths of 481, 574, and 664 nm. The intensity of peaks exhibits an ascending trend until a concentration of 0.5 mol% of Dy3+ ions is reached, after which it decreases. The PL intensity maintains up to 82 % at 200° C to room temperature, showing excellent thermal stability. The Judd Ofelt (J-O) parameter values pursue the Ω2 > Ω6 > Ω4 pattern, which shows its asymptotic nature. The CIE coordinates were assessed and determined to fall inside the white region. The interaction in the non-radiative energy transfer process was elucidated by utilizing the Dexter theory and Inokuti-Hiryama (I-H) model.

Study Effect of rGO Addition on Photocatalytic Activity of TiO2 in Reducing Carbon Dioxide Using Electrochemical Method

Abstract Increasing the carbon dioxide (CO2) concentration every year can cause various environmental problems. One of the technologies to reduce CO2 is carbon capture. The semiconductor of TiO2 is widely used as a photocatalyst to reduce CO2. However, TiO2 has limitations in absorbing light in the visible region because it has a large band gap value. Besides, TiO2 has a fast recombination of electron-hole pairs so it can reduce photocatalytic activity. An addition of rGO is expected to cover the shortcomings of TiO2 because rGO has good conductivity and a small band gap. We synthesized rGO-TiO2 photocatalyst and measured its activity in capturing and converting CO2 using an electrochemical method. By using voltage difference as an electron driver in reacting with CO2 we observe the reaction between electrons and CO2. The measurements were carried out under irradiated and unirradiated conditions. The CV measurements show that the rGO-TiO2 electrode with 60% rGO content has reduction and oxidation peaks. Based on the electrochemical half-reaction table, the reduction peaks in unirradiated conditions indicate the conversion of CO2 to CH4 and (COOH)2, while under irradiated the reduction peak indicates the formation of HCOO− and CH2CH2. The results show that by using the rGO-TiO2 composite as an electrode not only reduces CO2 but also converts the CO2 into hydrocarbon.

Green synthesis and characterization of TiO2 and Ag-doped TiO2 nanoparticles for photocatalytic and antimicrobial applications

TiO2 and Ag-doped TiO2 nanoparticles were synthesized using lemon grass plant leaf extract via a greener co-precipitation method. Plant biomolecules facilitated nanoparticle production, ensuring stability. Characterization involved XRD, FE-SEM, XPS, FT-IR, EDX, UV-DRS, HR-TEM and UV–Vis spectroscopy analyses, revealing tetragonal and cubic structures for TiO2 and Ag-TiO2, with average sizes of 11.96 and 41.8 nm, respectively. FT-IR confirmed characteristic bands, FE-SEM and HR-TEM analysis reveal that Ag-doped TiO2 nanoparticles primarily form irregular agglomerations, with interplanar spacings of 0.362 nm for the anatase (220) plane and 0.235 nm for the silver (111) plane and EDX determined elemental composition. UV–DRS calculated band gap values (3.3 eV for TiO2, 0.9 eV for Ag-TiO2). Photocatalytic performance against methylene blue dye under sunlight indicated higher degradation by Ag-TiO2 (96.96 %) than TiO2 (77.77 %). Antimicrobial testing showed superior activity of Ag-TiO2 over TiO2.

Evaluation of optical, thermal and hydrophobic properties of sustainable stilbene-based benzoxazines for high-performance utilization

Currently there is a growing interest in the field of photosensitive benzoxazines synthesized from sustainable raw materials. An attempt has been made to synthesize nine structurally different benzoxazines through Mannich condensation reaction. The formation of the expected structure of the synthesized benzoxazine monomers were ascertained using spectroscopic methods. The ring-opening polymerization of benzoxazines was studied using DSC and found that THS-imp benzoxazine monomer exhibits the lowest value of curing temperature (Tp) of 179oC than the rest of the benzoxazine monomers. Thermal stability of polybenzoxazines were analyzed using thermogravimetric analyzer. Among the different polybenzoxazines studied, poly(THS-a) possesses the higher thermal stability with char yield of 53% than that of other benzoxazines. The band gap values of benzoxazines calculated from optical studies are ranged between 3.92-4.71 eV. The hydrophobic behavior of the polybenzoxazines assessed using the water contact angle obtained from goniometer for both neat polymer matrix and benzoxazine coated cotton fabric. Results from the water contact angle infer that the benzoxazines coated cotton fabric exhibited 152o, which shows the superhydrophobic behavior. The corrosion resistant properties of all the polybenzoxazines coated over MS specimen has been tested. Among them poly(THS-pfsa) and poly(THS-imp) have higher Icorr value and corrosion inhibition efficiency of 99%. Data obtained from different studies indicate that the benzoxazines developed from sustainable stilbene can be utilized in the form of coatings, adhesives, sealants, and matrices for composites for wide range of industrial and engineering applications, where high thermal stability and are required.

Cu-doped NaNbO3 nanorods: Enhanced photocatalytic activity for RhB dye removal and antibacterial activity against E. coli

Sodium niobate (NaNbO3) nanorods with Cu (0.00, 0.01, 0.02 and 0.04 mmol) insertion were prepared by the microwave-assisted hydrothermal method and the photocatalytic and antibacterial activity was explored for the first time. X-ray diffraction confirms the coexistence of two orthorhombic phases (P21ma and Pbma) for all samples, with the percentage of each phase being strongly influenced by doping. The micrographs reveal that doping did not alter the shape or size of the grains (nanorods, with a diameter of ∼200 nm and a length of tens micrometers). The samples of pure NaNbO3 and those with 0.01 and 0.02 mmol of Cu showed an average band gap value of 3.08 eV. However, the sample containing 0.04 mmol of Cu exhibited a slight redshift. The photocatalytic activity of the samples was assessed by the removal of Rhodamine B dye (RhB), under ultraviolet light. All doped samples exhibited superior performance, with the sample containing 0.02 mmol of Cu showing the best photocatalytic activity, achieving 100 % RhB removal in 50 min. This was attributed to a lower rate of recombination of photogenerated charges, as evaluated through photoluminescence analysis. Additionally, the photocatalyst demonstrated excellent recyclability over three cycles. Pure NaNbO3 nanorods showed no antibacterial activity, but doping with 0.04 mmol of Cu reduced the growth of Escherichia coli.

First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications

Lead free halide double perovskites (HDPs) have attracted significant interest of the scientific community owing to their better stability, low cost, and eco-friendly nature, and high power conversion efficiency for optoelectronic, and thermoelectric usages. Herein, the physical properties of two novel Rb2NaInCl6 and Rb2NaTlCl6 HDPs are reported via first principles methods. Both HDPs are found to be stable thermodynamically and geometrically, supported by negative formation enthalpies, and structural optimization. Electronic properties analysis revealed direct band gap values of 4.88 and 3.13 eV for respective Rb2NaInCl6 and Rb2NaTlCl6 structures. Corresponding to these band gap values, both HDPs are optically active in the ultraviolet (UV) region of light. Static dielectric constant (Ɛ1 (0)) is consistent with Penn's model. Maximum polarization is achieved at 7.1/5.16 eV for Rb2Na(In/Tl)Cl6, respectively. Maximum absorption peaks occurred in UV region, predicting their suitability for high energy optoelectronic applications. The optical conductivity revealed the highest intensity of 3049.72 (at 5.4 eV) for Rb2NaTlCl6 and 2632.08 Ω−1cm−1 (at 7.4 eV) for Rb2NaInCl6. Moreover, our analysis of thermoelectric parameters revealed that Rb2NaInCl6 and Rb2NaTlCl6 have figure of merit (ZT) values of 0.73/0.75, respectively. High ZT values and greater absorption in the UV region suggest that Rb2Na(In/Tl)Cl6 are suitable for TE and optoelectronic usages.

H2S gas sensing behavior of 2-D V2O5 nanowire network structure

In this study, a nanowire network-based V2O5 nanostructure, designed as the active surface in H2S gas sensors, was produced using an environmentally friendly method known as hydrothermal synthesis. The morphological, structural, and electrical properties of the produced nanostructure were characterized using various measurement techniques. XRD, SEM, and EDX analyses confirmed that the nanostructure was in a pure monoclinic phase, had a two-dimensional (2-D) nanowire network morphology, and was deposited stoichiometrically. From UV–Vis analysis, the energy band gap value of the nanostructure was calculated to be 2.65 eV. In gas sensing measurements conducted between 27 °C and 102 °C, the optimal operating temperature of the fabricated sensor was determined to be 42 °C. At this temperature, which is close to room temperature, the sensor exhibited a high sensitivity of 21.16 % for 50 ppm H2S gas, along with good selectivity, stable repeatability, and baseline stability. Moreover, for 2 ppm H2S gas, the response and recovery times were 39 s and 58 s, respectively. A comprehensive electrical analysis of the sensor was carried out through impedance spectroscopy measurements over a wide temperature range. Our findings indicate that the 2-D V2O5 nanowire network structure (NNS) results in several notable effects, including low operating temperature, high selectivity, and stability for H2S gas, demonstrating considerable potential for industrial applications.