Indirect Band Gap Values Research Articles

Investigation of Optical and Dielectric properties of Mg(ClO4)2 based PVC+ZnO Nanocomposite Polymer Electrolytes

Nanocompistie polymer electrolytes of PVC+ZnO+Mg(ClO4)2 were synthesized by solution casting and studied using UV-visible spectroscopy and AC conductivity. The electrolytes had varying amounts of Mg(ClO4)2. Based on the findings of the UV visible spectroscopy, the sample with x=50 wt.% Mg(ClO4)2 had the best direct and indirect band gap values, suggesting that the interaction between the polymer, ZnO nanofiller, and Mg(ClO4)2 salt improved its optical properties. In terms of dielectric constant and ion dissociation, the sample with x=75 wt.% Mg(ClO4)2 performed the best out of all of the samples tested. polymer electrolyte with frequency- dependently high dielectric constant values is perfect for cutting-edge applications. Key words: polymer electrolyte, solution casting, UV -visible spectroscopy, AC conductivity, dielectric constant.

DFT investigation of thermodynamic, electronic, optical, and mechanical properties of XLiH3 (X= Mg, Ca, Sr, and Ba) hydrides for hydrogen storage and energy harvesting

The present study investigates the hydrogen storage capacity and physical properties of the perovskite hydrides XLiH3 (X = Mg, Ca, Sr, and Ba). The studied compounds MgLiH3, CaLiH3, SrLiH3, and BaLiH3 have lattice constants 3.76, 4.29, 4.64, and 5.04 Å, respectively. These compounds are also observed to be stable in cubic phase under atmospheric pressure and temperature conditions. They have hydrogen storage capacities 8.76 wt%, 5.99 wt%, 3.07 wt%, and 2.03 %, respectively. The SrLiH3 compound has the greatest Debye temperature (θD) of 344.41 K. The analysis of the electronic band structure and density of states reveals that perovskite hydrides have semiconducting characteristics with indirect band gap values of 2.66, 2.34, 1.94, and 1.37 eV, respectively. The materials are semiconductors and have suitable band gaps to be utilized in optical devices. Therefore, the optoelectronic properties of dielectric constants, absorption, and energy loss have been determined to predict the potential of materials for optoelectronic applications. Furthermore, the elastic constants, moduli, and anisotropy are also calculated for the observed materials. The Possion and Pugh ratios indicate these compounds exhibit ductile behaviour and significant anisotropy. Therefore, large values of hydrogen capacities, stabilities, and extraordinary physical behaviour make them important for hydrogen storage systems.

Structural stability, optoelectronic, thermoelectric, and elastic characteristics of X2ScBiO6 (X= Mg, Ca, and Ba) double perovskites for energy harvesting: First-principles analysis

Double perovskites have emerged as a potential new material for optoelectronic and thermoelectric applications. We explored structural, electronic, optical, thermoelectric, and elastic properties of double oxides perovskite, X2ScBiO6 (X = Mg, Ca, and Ba) through density functional theory (DFT). The most stable structure, according to the optimized structural parameters, is a cubic Fm3m (225) symmetry with a nonmagnetic (NM) state. We have utilized TB-mBJ to estimate the band structure and density of states. The semiconductor nature is predicted with indirect bandgap values of 1.90 eV, 1.39 eV, and 1.11 eV for Mg2ScBiO6, Ca2ScBiO6, and Ba2ScBiO6, respectively. Notable optical responses such as higher absorption (>105 cm−1) and low reflectivity for X2ScBiO6 suggest appropriate candidates for optoelectronic device applications. The efficient thermoelectric order has been investigated under semiclassical Boltzmann theory and constant relaxation time approximation as implemented in the BoltzTraP (BT) code. Several parameters, such as the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit, have been calculated. The ductile character of the X2ScBiO6 (X = Mg, Ca, and Ba) compounds is further supported by the elastic properties. Consequently, the results show that the compounds investigated could be good alternatives for thermoelectric and photovoltaic applications.

Exploring the impact of CuCl2 modification on structural variations and dielectric constant in bismuth borate tellurite glasses

Copper chloride doped boro-tellurite-based glass series with compositions 60TeO2-(25-x) Bi2O3–15B2O3-xCuCl2 (x = 0, 5, 10, 15, and 20) were synthesized using the traditional melt-quench procedure. The X-ray diffraction patterns of the examined glasses reveal their amorphous nature. The effect of CuCl2 addition on the glass network/structural units was studied using vibrational (FTIR/Raman) spectroscopy, and CuCl2 inclusion in the glass matrix resulted in a transformation from compact TeO4 to TeO3 structural units This shows that copper chloride acts as a modifier in the examined glass series, resulting in the creation of non-bridging oxygen (NBOs), meaning that the loosening of the glass network is further supported by a decrease in the glass transition temperature as CuCl2 content increases. UV–Vis DRS spectra of examined glasses reveal an absorption band corresponding to the typical transition of Cu2+ ions from 2B1g → 2B2g, situated in deformed octahedral sites in absorption spectra. As Cu+ concentration rises, the indirect optical band gap values drop from 2.94 eV to 1.75 eV. The metallization criterion values lie between 0.383 and 0.300 suggesting that these glasses are potential candidates for nonlinear optical applications. With an increase in Cu+ concentration, the values of molar refractive index (Rm) and molar electronic polarizability αm increases from 22.412 to 26.205 and 8.894 to 10.398 respectively, which correlate with increasing dielectric constant (ε′) values as the Cu+ amount increases. Further dielectric studies reveal non-Debye-type relaxation behaviour.

Investigation of thermal, optical properties, AC conductivity and broadband dielectric spectroscopy of poly(ethyl methacrylate)/poly(vinyl chloride) polymer blend

This work reports the structural, thermal, optical and electrical properties of PEMA, PVC and their polyblends. These properties are investigated by FTIR, TGA, UV/Vis and broadband dielectric spectroscopy. FTIR spectra showed that the characteristic bands of PEMA and PVC are affected by blending and displayed red and blue shifts confirming that an intermolecular interaction between PEMA and PVC is occurred. Thermal degradation kinetics of PEMA, PVC and its polyblend samples is investigated in details and the thermal properties of each decomposition stage are estimated. UV measurements analysis revealed that Urbach energy (EU) is increased while optical bandgap decreased upon increasing the PVC content. The indirect and direct band gap (Eig/Edg) values are decreased from (3.95/4.21) to (3.10/3.92) eV. Also, upon increasing the content of PVC, the lattice dielectric constant (εL) is increased from 2.71 to 7.83. Wemple-DiDomenico model is applied for investigating the refractive index dispersion and to calculate the oscillator and dispersion energies. It is observed that the linear/nonlinear parameters are increased nonlinearly with increasing the PVC content. χ(1), χ(3) and n2 values are found to increase from 0.104, 0.213 × 10−13 and 4.01 × 10−12 to 0.363, 31.26 × 10−13 and 5.33 × 10−12. These results make PEMA/PVC polyblend strong candidates for use in the development and design of advanced optoelectronic devices. AC conductivity (σac) and dielectric measurements are carried out at various temperatures in wide frequency range. Jonscher power law is applied and showed that the predominant conduction mechanism in our samples is overlapping large-polaron tunneling (OLPT). The dielectric constant and electrical impedance are found to be frequency and temperature dependent. The investigation of the electric modulus (M*) revealed that M′ is increased non-linearly with increasing the frequency, while M″ spectra displayed two different modes of relaxation. The interfacial polarization (IP) is observed in low frequency region, while, dipolar relaxation is detected in high frequency region.

Exploring the optical and electric features of PMMA/PVAc blended polymers doped with TBAI/MWCNTs fillers for different applications

The present study focuses on the production of poly (methyl methacrylate)/poly (vinyl acetate)/tetrabutylammonium iodide/multi-walled carbon nanotubes (PMMA/PVAc/TBAI/x wt %MWCNTs) blended polymers. These blends show great potential for use in advanced optical, energy storage and electronics applications. X-ray diffraction (XRD) and scanning electron microscopy techniques was used to explore the structure and morphology of PMMA/PVAc/TBAI with x wt% MWCNTs blended polymers. The optical transmittance lowered to a minimum value of 53–63 % within the specific wavelength range as the blend contained 0.55 wt % multi-walled carbon nanotubes (MWCNTs). The sample containing 0.11 wt% MWCNTs demonstrated the highest reflectance (R) values, whereas the sample with 0.55 wt% MWCNTs showed the lowest R values. As the concentration of MWCNTs increased, these values consistently decreased. The smallest direct (4.55 eV) and indirect (4.45 eV and 2.48 eV) optical band gap (Eg) values were achieved when wt% of MWCNTs were 0.44 % and 0.55 %, respectively. The doped blend with wt% of 0.11 exhibited the highest refractive index values. Blend with x = 0.55 wt % MWCNTs has the highest dielectric constant. The energy density (U) increased non-uniformly as the blend was infused with MWCNTs. Elevating the temperature enhances the values of U for all blends. All blends adhered to the correlated barrier hopping (CBH) model. The effects of MWCNTs doping amount and temperature on the impedance and electric modulus of the host blend were investigated. The dc conductivity of the doped samples was observed to be greater than that of the undoped blend, except for the blend with x = 0.44, where it diminished. The undoped blend displayed activation energy (Ea) values of 1.71 eV and 0.6 eV, depending on the temperature range. When the host blend is doped with MWCNTs, the Ea values either rise or fall depending on the quantity of MWCNTs. All samples have non-ohmic characteristics.

Influence of NiCo2O4/PbS nanocomposite on the structural, optical and electrical properties of Polymethyl Methacrylate polymer

Poly(methyl methacrylate) (PMMA)/(1-x)NiCo2O4/xPbS polymers were prepared using the casting hydrothermal and solid state reaction methods. The different phases formed in (1-x)NiCo2O4/xPbS nanocomposites were determined using the X-ray diffraction (XRD) technique. XRD and scanning electron microscopy (SEM) techniques were used to explore the structure and morphology of the formed polymers. The influence of (1-x)NiCo2O4/xPbS nanocomposite doping on the absorption, transmission, extinction coefficient, absorption coefficient, refractive index, nonlinear optical parameters and fluorescence spectra of PMMA polymer was explored using diffused reflectance and fluorescence spectrophotometer techniques. The direct and indirect optical band gap (Eg) values decreased from (5.31 and 5.06) eV (for undoped PMMA) to (4.66 and 4.17) eV (for doped PMMA with x = 0.1 filler), respectively. Several models based on the Eg value were used to find out the value of the refractive index of different polymers. The impact of doping on the dielectric constant, relaxation time, energy density, electrical conductivity and electric modulus of the PMMA polymer was also studied using an LCR meter.

Additive-free synthesis of layer-like Faujasite-type zeolite X

Faujasite-type zeolite X (FAU-X) with a layered morphology was successfully synthesized by an additive-free route at a crystallization temperature of 90 °C for 24 h. The sample was dried at 70 °C for 40 h (designated FAU) and then calcined at 450 °C for 5 h (designated FAU-450). Both samples were analyzed by X-ray diffraction (XRD), which confirmed the formation of the FAU structure. In addition, from the XRD data and Energy Dispersive Spectroscopy, the Si/Al ratio was determined to be ~ 1.20, which is typical for FAU-X zeolite. Scanning Electron Microscopy revealed that both samples have morphologies corresponding to sheet agglomerate, with FAU-450 having an agglomerate size of 1.41 µm and a sheet thickness of about 0.13 µm. These values are close to the data obtained by transmission electron microscopy, where an agglomerate size of ~ 1.39 µm and a sheet thickness of ~ 0.12 µm were observed. From the Tauc’s plots for FAU and FAU-450, the values of direct and indirect band gaps were determined and found to be close for both samples. In the case of FAU-450, values of 4.35 eV and 3.12 eV were obtained for the direct and indirect transition, respectively. From the TGA/DTA data, it was found that FAU loses mass due to dehydration of the zeolite at temperatures below 350 °C, while the sample is structurally stable up to 700 °C.Graphical

Optical, thermal, mechanical, and antibacterial properties of polyvinyl alcohol/sodium alginate/ZnMn2O4 nanocomposites films for various optical devices and food packaging applications

This work involves preparing zinc manganite nanoparticles (ZnMn2O4 NPs) using the Sol-gel method. Polymer nanocomposites of polyvinyl alcohol (PVA)/Sodium alginate (NaAlg)- ZnMn2O4 NPs were created using the solution casting technique. The polymer nanocomposites films were made with varying weight percentages of ZnMn2O4 nanoparticles. With the addition of nanofiller, the reduced direct and indirect energy band gap values and increased Urbach energy values were discovered in the UV–Vis data. XRD data showed a reduction in crystallinity degree with dopant. ZnMn2O4 NPs had a strong interaction with PVA/NaAlg blend, as confirmed by FTIR. The addition of ZnMn2O4 NPs led to improved thermal stability of the polymer nanocomposites films. Additionally, the nanocomposites films' mechanical characteristics were examined. The loading of ZnMn2O4 nanoparticles has been associated with an increasing trend in the mechanical properties of the nanocomposites, including its toughness, Young's modulus, Tensile strength (Ts), and elongation. The antibacterial activity of the nanocomposites against fungus and bacteria was studied. Additionally, PVA/NaAlg-ZnMn2O4 nanocomposites films had good antibacterial characteristics against environmental microorganisms such as Gram-positive (G+) S. aureus and Gram-negative(G−) E. coli bacteria as well as fungi C. albicans and A. niger. It was observed that the biodegradability of the nanocomposite films was lower compared to the pure PVA/NaAlg film. Compared to pure film, the water solubility was decreased upon the addition of ZnMn2O4 NPs. After ZnMn2O4 was added to the pure blend, the WVTR decreased. The produced polymer nanocomposites films appear to be a promising material for food packing, according to these results.

Electronic, elastic, and thermodynamic properties of complex hydrides XAlSiH (X = Sr, Ca, and Ba) intended for hydrogen storage: an ab-initio study

The mechanical and thermodynamic properties of polyanionic hydrides XAlSiH (X = Sr, Ca, and Ba) were evaluated using density functional theory (DFT). The thermal parameters of XAlSiH hydrides, such as the Grüneisen parameter γ, heat capacity, and thermal expansion coefficient, were computed for the first time. The quasi-harmonic Debye model was used to determine these parameters over a range of pressures (0–40 GPa) and temperatures (0–1000 K). The gravimetric hydrogen storage capacities for BaAlSiH, SrAlSiH, and CaAlSiH were found to be 0.52%, 0.71%, and 1.05%, respectively. The hydrogen desorption temperatures for these compounds were also simulated at 748.90 K, 311.57 K, and 685.40 K. Furthermore, semiconducting behavior with an indirect bandgap value between 0.2 and 0.7 eV was exhibited by these compounds using the GGA and LDA approximation, and between 0.7 and 1.2 eV using the mBJ-GGA and mBJ-LDA approximation. Accurate elastic constants for single crystals were obtained from the calculated stress–strain relationships. The elastic constants for the XAlSiH compounds were significantly higher than those for other hydrides. The [001] direction was more compressible than the [100] direction in the hexagonal structure of XAlSiH. A lower bulk modulus than metallic hydrides was exhibited by these materials, indicating that XAlSiH compounds (X = Sr, Ca, and Ba) were highly compressible. The melting temperature for CaAlSiH was higher than that for SrAlSiH and BaAlSiH. Consequently, the decomposition temperature for XAlSiH (X = Sr and Ba) at which hydrogen was released from a fuel cell was lower than that for CaAlSiH. The bonding behavior of CaAlSiH was more directional than that of SrAlSiH and BaAlSiH. Brittle materials were XAlSiH (X = Sr, Ca, and Ba). Our PBE calculations yield linear compressibility and orientation-dependent Young’s modulus. Materials composed of hexagonal XAlSiH (where X represents Sr, Ca, or Ba elements) exhibit anisotropy in Young’s modulus but isotropy in bulk modulus.

Tuning the potentials of aluminum phosphide nanotube photocatalyst for wastewater treatment through band gap engineering: a DFT study

The photocatalytic properties of semiconductor materials, which are controllable through the design of the bandgap structure, make them a promising catalyst for wastewater treatment. This work investigated the photocatalytic properties of single-walled aluminum phosphide nanotube (SWAlPNT) doped with different concentrations of boron (B) atoms for wastewater treatment. Analysis of the structural, electronic and optical properties of the SWAlPNT photocatalyst was performed using the density functional theory approach in terms of plane wave basis set and pseudopotential. SWAlPNT was found to be stable to B doping with 3.6% and 7.1% concentrations. The obtained formation energy values of 12.33 eV, 12.00 eV and 11.98 eV and also cohesive energies of −0.82, eV, −0.75 eV and 0.79 eV for pristine, 3.6% and 7.1% B-doped SWAlPNTs, revealed the systems’ well mechanical and thermodynamic stabilities. Results also revealed that cohesive energy decreases with an increase in concentration of B dopant, which significantly enhances efficient thermal stability. Electronic band gap calculations revealed that pristine SWAlPNT demonstrated a direct band gap value of 0.2 eV. Due to B doping, an indirect band gap value of 1.4 eV was obtained with 3.6% B-doped SWAlPNT, which agreed well with band gaps of other photocatalysts used for wastewater purification. Analysis using optical absorption spectra revealed that 3.6% B-doped system absorbs visible light while 7.1% doped system absorbs both visible and ultraviolet light. This study found both 3.6% and 7.1% B-doped SWAlPNT as suitable photocatalysts for wastewater treatment under solar irradiation, with the 3.6% B-doped system demonstrating relatively better performance for wastewater treatment.

Experimental and numerical assessment on Pb-free alkaline mixed borate glasses for radiation resisting applications

Melt quenching technique has been used to fabricate calcium boro-phosphate glasses doped with praseodymium oxide ions. With increased P2O5 content, structural parameters like oxygen molar volume (Vo) and oxygen packing density (OPD) indicate an opposing trend. In addition to optical factors like optical electronegativity, absorption edge, and direct and indirect bandgap values being estimated and discussed, optical absorption spectra have been recorded for all the glasses. The presence of ionic bond behaviour confirms the strong structural and optical property changes caused by the P2O5 content. Using the Phy-X software application, the radiation shielding parameters were investigated. The incorporation of B2O3, CaCO3, and P2O5 offers more number of bridging oxygens which further leads to closely packed nature. Considering the glass sample B0PCM:Pr, the highest linear attenuation coefficient (LAC) is determined. The LAC results showed that at high energy levels, the glass's shielding performance became more consistent. The results of the effective atomic number analysis demonstrated the impact that CaCO3 has on the glass's shielding effectiveness, with a higher concentration of CaCO3 improving the material's defence against gamma radiation. For B0PCM:Pr glass, the half value layer (HVL) rises from 2.101 to 3.444 cm at 0.284–1.333 MeV. Certainly, it has been observed that the glass tends to have a smaller HVL when it contains more CaCO3 with lesser P2O5 content.

Tuning the optical, and dielectric properties of PVC/PEO/NiMoO4/MWCNTs/x wt %PANI blended polymers for optoelectronic applications

Nanoparticles of nickel molybdate (NiMoO4) have attracted significant interest for their application as electrode materials. Here, new hybrid blended polymers, poly (vinyl chloride)/polyethylene oxide/nickel molybdate/multi-walled carbon nanotubes/polyaniline (PVC/PEO/NiMoO4/MWCNTs/x wt %PANI) were prepared. Several techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), diffused reflectance, fluorescence and LCR meter were used to investigate the impact of the different fillers on the structure, electrical and optical features of the PVC/PEO blend. The structures of NiMoO4 and different blends were explored using XRD technique. The linear and nonlinear optical properties and the emitted colors of host blend are found to be affected by NiMoO4, MWCNTs and different amounts of PANI fillers. The T values of PVC/PEO were reduced as it loaded with NiMoO4/MWCNTs/x wt %PANI and it reached its minimum value (21–37% in the visible range) in NiMoO4/MWCNTs/x 0.4 %PANI blend. The minimum direct and indirect optical band gap values (4.09, 4.9) eV and (1.92, 3.47, 3.94) eV, respectively, were obtained as the amount of PANI became 0.4 wt % in the doped blend. The doped PVC/PEO blend with NiMoO4 has the highest refractive index value (2.11) at 600 nm. The highest nonlinear optical parameters were acquired exclusively in the visible spectrum when PVC/PEO was doped with NiMoO4.The maximum energy density value (6.03 × 10−3 J/m3) was obtained when the host blend loaded with NiMoO4/MWCNTs. Thus, PVC/PEO/NiMoO4/MWCNTs/x wt %PANI blends are recognized as a good prospect for UV blocking, solar cell, optoelectronic, nonlinear optical devices and energy storage innovation.

DFT and Monte Carlo simulations of Optical, Structural, electronic and Electrocaloric properties of Ca3Ti2O7 compound

Using the DFT we investigated the optical, structural and electronic properties of Ca3Ti2O7 with the full-potential linearized augmented plane-wave (FP-LAPW) approach with the code “Wien2k”. The lattice constants of Ca3Ti2O7 have been derived by the GGA-PBE approximation. We obtained an indirect energy band gap value of Eg = 1.774 eV between N and Γ points. The thermodynamic properties have also been calculated and debated. In addition, the absorption coefficient, reflectivity, optical conductivity, dielectric function, refractive index and extinction coefficient are achieved. In some cases, the electro-caloric properties of the Ca3Ti2O7 compound have been examined by Monte Carlo simulations. The polarization with different electric field values is also demonstrated. This polarization shows a phase transition from a ferroelectric to a para-electric state close to the Curie temperature TC equal to 1104.001 K. At last, the electric entropy changes of the temperatures have been inferred. To complete this study, we have calculated the relative cooling power (RCP) parameter for the corresponding Ca3Ti2O7 and the electrical hysteresis loops.

A new non-centrosymmetric material (C5H9N3)[ZnBr4]·H2O : Molecular structure, characterization, optical properties and biological activities

The use of 2,3-diaminopyridine as an aromatic organic molecule in the synthesis of a new hybrid halogenometallate compound by the slow evaporation method afforded an unexpected non-centrosymmetric structure type. The obtained material with the formula (C5H9N3)[ZnBr4]·H2O (1) crystallizes in the triclinic space group P1. The compound was characterized by UV–visible measurements, differential thermal analysis (TG-DTA), single crystal X-ray diffraction and nonlinear optical activity. The structure consists of isolated tetrahedral [ZnBr4]2− anions, 2-amino-3-ammoniopyridinium [C5H9N3]2+ cations and water molecules, which are connected via NH…O/Br and OH…Br hydrogen bonds leading to the formation and strengthening of a three-dimensional supramolecular assembly. The optical band gap and Urbach energy were obtained through Tauc's equation. The direct and indirect band gap values are found to be 3.23 and 3.55 eV, respectively. The bioassay results showed that the compound exhibits modest antibacterial and antifungal activities.

Optical properties and electric modulus studies of TSP: CH3COONa based biopolymer electrolytes

The research of biopolymers for the creation of solid polymer electrolytes (SPE) for electrochemical devices has resulted from the green revolution. Various strategies have been used to build and characterise biopolymer-based membranes for proton and lithium-ion conduction. However, research on biopolymers based on sodium ions is uncommon in the literature. The solution cast approach is used in this work to create a SPE based on the biopolymer Tamarind Seed Polysaccharide (TSP) incorporated with sodium acetate (CH3COONa). UV–visible optical absorption spectroscopy in the wavelength range of 200–800 nm was used to investigate the optical characteristics. From the studies of optical absorption, optical transmission, optical absorption coefficient, refractive index spectrum, extinction coefficient spectra, direct energy bandgap, indirect energy bandgap, optical absorption edge, Urbach – energy, and optical dielectric loss were calculated. The comparative study of the optical dielectric loss to the optical bandgap showed that the direct allowed transition was the most probable electronic transition for the prepared films. The calculated optical bandgap (Direct allowed) was decreased for 80:20 film from 5.51 eV (for pure TSP) to 4.88 eV. The direct, indirect, and absorption edges for pure TSP were all high, and when the salt concentration of CH3COONa increased, the above characteristics progressively decreased. For 80 % TSP: 20 % CH3COONa concentration, a low direct and indirect energy bandgap value was obtained. Tangent loss and electric modulus experiment results were then presented using AC Impedance data. For the 80:20 film, the tangent energy loss revealed a minimum and the electric modulus spectra exhibited the zeroth tail is at its maximum.

Fast crystallization of InSe thin films via pulsed laser welding technique and effect of crystallinity on the optical and dielectric properties

In the current study the crystalline phase of indium selenide thin films which were grown by the thermal evaporation technique is achieved via pulsed laser welding technique (PLW) in a second. The films crystallinity is achieved under various welding conditions including the pulse width ( PW ), repetition frequency ( fr ) and pulse diameter ( d ). The optimum parameters for obtaining well crystalline phase are PW=1.0 ms, fr=10 Hz and d= 1.0 mm. PLW induced crystallinity showed preferred structure relating to monoclinic phase of InSe. Compositionally while amorphous films exhibited In2Se3 chemical structure, crystalline ones preferred InSe phase. Associated with this type of crystallinity, direct and indirect energy band gap values of 2.32 eV and 3.12 eV are determined. The crystalline films showed lower dielectric constant value accompanied with higher optical conductivity and higher terahertz cutoff frequency in the infrared range of light. In addition the dielectric dispersion spectra were treated using Drude–Lorentz model to read the optical conductivity parameters for the PLW assisted crystalline InSe terahertz resonators. The treatment showed that the crystallinity of the films resulted in improved free carrier density, longer relaxation times at femtosecond level, larger plasmon frequencies and higher drift mobility values. These features together with the response of terahertz cutoff frequency to IR excitations make crystalline InSe thin films promising for optoelectronic and terahertz technology applications.

Impact of ZnMn2O4/CdS nanocomposite on the structural, optical and dielectric characteristics of PMMA/PEO blend

Herein, polymethyl methacrylate (PMMA)/ polyethylene oxide (PEO) blend doped with nanocomposite (1 − x) ZnMn2O4/xCdS samples were prepared through two steps, the first comprising nanocomposite (1 − x) ZnMn2O4/xCdS samples synthesizing, while the second was the incorporation of nanocomposites into the blend matrix, and finally the films were obtained through the casting solution method. Various techniques, such as X-ray diffraction, scanning electron microscopy, diffused reflection and impedance spectroscopy were used to determine the change in the PMMA/PEO structure after the inclusion of the nanocomposites. The direct and indirect optical bandgap values for the PMMA/PEO blend decreased from 5.04 and 4.8 eV to 4.99 and 4.7 eV, respectively, as the blend doped with (1 − x) ZnMn2O4/xCdS samples. At 600 nm, the refractive index of the blend was raised from 1.37 to 1.53 as it doped with 0.9 ZnMn2O4/0.1CdS sample. The linear and nonlinear optical parameters grow with the insertion of (1-x)ZnMn2O4/xCdS nanocomposites into the PMMA/PEO blend. Variation of CdS in the doped nanocomposites affects slightly the linear and nonlinear optical parameters of the host blend. Blend containing 10 % CdS has the highest linear and nonlinear optical parameters as compared with other doped blends. All of the blends exhibited different shades of blue color, except for the blend that contained 10 % CdS, which displayed a violet color. The effect of doping on the dielectric properties of different blends was also explored. Blend with 20 % CdS has the highest energy density. This improvement implies the use of prepared blends in different optoelectronic, photocatalytic and storage device applications.

First principles study on the structural stability, mechanical stability and optoelectronic properties of alkali-based single halide perovskite compounds XMgI3 (X = Li/Na): DFT insight.

Metal-halide perovskites are recognized as cutting-edge solar energy technology, boasting remarkable absorption capabilities, minimal environmental impact, and cost-effectiveness. This study delves into the structural stability, mechanical stability, and optoelectronic properties of lead-free halide perovskites, specifically XMgI3 (X = Li/Na), by utilizing the CASTEP and WIEN2k software along with the GGA-PBE and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange-correlation functions to compare their electronic properties. The structural and mechanical stabilities were confirmed by assessing their tolerance factor and formation energy and by evaluating their elastic constants, respectively. Using the TB-mBJ exchange-correlation potential function, the calculated indirect band gap values for LiMgI3 and NaMgI3 were 2.474 and 2.556 eV, respectively. These band gaps are suitable for solar energy harvesting due to their broad optical absorption ranging from infrared to visible light. The partial density of states and the total density of states were determined to investigate the contribution of individual atoms. Consequently, this study can guide researchers focusing on the experimental synthesis of these materials at the laboratory scale for in-depth exploration, particularly in applications such as photovoltaics and various optoelectronic devices.

Role of Gd3+ ions in alumino borosilicate glasses studied through structural, optical and thermoluminescence characteristics for gamma dosimetry applications

This paper reports the structural, optical and thermoluminescence properties of Gd3+ ions incorporated alumino-borosilicate glasses, prepared through the melt-quench technique. The amorphous nature of the glasses is confirmed through XRD study. Network vibrations of borate and silicate groups, vibrations of hydrogen bonding and hydroxyl groups are realized via FTIR study. The Gd3+ transition peaks are absent in the near ultraviolet, visible and NIR regions, and the indirect bandgap values were determined through UV–Visible–NIR study. Photoluminescence measurements showed a concentration quenching in the glasses beyond 1.5 mol % of Gd3+ ions. Based on the thermoluminescence (TL) data, the 2 mol % of Gd2O3 doped glass (BSGD5) was chosen as optimum sample because of the presence of maximum TL intensity. The BSGD5 glass displayed TL response linearity in 0.25–1 kGy dose region giving a high signal sensitivity of 220,068 counts. g−1 kGy−1 in this region. With nearer tissue equivalence and a minimum detectable dose of 0.02 Gy, the suitability of BSGD5 glass for gamma dosimetry application was deducted. Electron spin resonance (ESR) study validated the presence of intrinsic defects in Gd3+ glasses which are responsible for changes in the intensity and shape of TL glow curves. Hence, from the obtained results Gd3+ doped alumino borosilicate glasses can be considered as potential candidates for gamma dosimetry application.