Vibrational Bands Research Articles

Novel poly(2-ethyl-2-oxazoline) and poly(diallyldimethylammonium chloride) polymer functionalized montmorillonite: Physicochemical aspects and near-IR study of hydration properties

The novel functionalized montmorillonites (Mts) with non-ionic poly(2-ethyl-2-oxazoline) (PEtOx) and cationic poly(diallyldimethylammonium) (PDDA) were created via an intercalation method with different loading ratio of both polymers. A comprehensive investigation into their physicochemical properties was conducted using Carbon analysis (CA), Powder X-ray diffraction (PXRD), Fourier-transform infrared spectroscopy (FTIR), Simultaneous thermal analysis (TGA/DSC) and BET-N2 adsorption analysis. The impact of hydration on PEtOx-Mts and PDDA-Mts was assessed through gravimetric analysis and near-infrared spectroscopy (NIR) spectroscopy. PXRD analysis revealed a significant increase in 001 diffraction of PDDA-Mt corresponding to a PDDA interlayer with a basal spacing ranging from 1.47 to 1.49 nm. Conversely, the basal spacing exceeding 2 nm for PEtOx suggested, that the PEtOx polymer was intercalated in a larger amount and packed in a less compact manner compared to PDDA. After modification of Na-Mt with PEtOx polymer, FTIR spectroscopy confirmed the presence of the carbonyl CO group (3265 and 1641 cm-1) and the stretching (2982, 2942 and 2883 cm-1) and bending (1480–1200 cm-1) vibrations of the CH2 and CH3 groups. The vibrations of CH groups were further verified following PDDA modification. NIR spectroscopy also confirmed the vibrational bands attributed to both modifiers after intercalation of PEtOx and PDDA. The results of BET-N2 adsorption revealed a significant decrease in the specific surface area (SSA) after intercalation with a non-ionic PEtOx polymer. On the contrary, in the case of saturation of Na-Mt with polycation PDDA, SSA increased slightly in two instances. TGA analysis confirmed greater weight loss for PEtOx-Mts compared to PDDA-Mts. Derivative thermogravimetry (DTG) revealed the release of physisorbed bound water around 100 °C, decomposition of the organic phase within the 250–550 °C range and dehydroxylation of OH groups around 550–800 °C in both cases. The results obtained from the gravimetry and NIR analysis indicated a greater hydrophobic nature for PEtOx-Mts compared to PDDA-Mts. These findings hold substantial potential for enhancing the properties of novel organo-montmorillonites, thereby facilitating their application as adsorbents for pollutants, surface coatings, biodegradable materials, fillers in polymer nanocomposites, drug carriers, anticancer agents and various other significant applications.

Selective Detection of Paraquat in Adulterated and Complex Environmental Samples Using Raman Spectroelectrochemistry.

Growing demand for pesticides has created an environment prone to deceptive activities, where counterfeit or adulterated pesticide products infiltrate the market, often escaping rapid detection. This situation presents a significant challenge for sensor technology, crucial in identifying authentic pesticides and ensuring agricultural safety practices. Raman spectroscopy emerges as a powerful technique for detecting adulterants. Coupling the electrochemical techniques allows a more specific and selective detection and compound identification. In this study, we evaluate the efficacy of spectroelectrochemical measurements by coupling a potentiostat and Raman spectrograph to identify paraquat, a nonselective herbicide banned in several countries. Our findings demonstrate that applying -0.70 V during measurements yields highly selective Raman spectra, highlighting the primary vibrational bands of paraquat. Moreover, the selective Raman signal of paraquat was discernible in complex samples, including tap water, apple, and green cabbage, even in the presence of other pesticides such as diquat, acephate, and glyphosate. These results underscore the potential of this technique for reliable pesticide detection in diverse and complex matrices.

Intracellular vacuoles induced by hypo-osmotic stress visualized by coherent anti-Stokes Raman scattering (CARS) spectroscopic imaging

We analyzed the effects of a hypo-osmotic environment on rat Schwann cells, a type of glial cell surrounding neurons, using ultra-broadband multiplex coherent anti-Stokes Raman scattering (CARS) microscopy. After hypo-osmotic treatment, we detected vacuole-like components in the cytoplasm using both bright-field and CARS spectroscopic imaging. An approach integrating both morphological examination and a spectroscopic analysis based on multiple vibrational bands revealed that these structures are predominantly water-filled, and their characteristics closely resembled those of the vacuoles observed in plant cells.

The selective adsorption of Ni2+ over Co2+ from aqueous solutions in surface functionalized metal–organic frameworks

In this study, two metal-organic frameworks (MOFs), zirconium (IV)-based MOF-808 and chromium (III)-based MIL-101 were investigated for the selective adsorption of nickel (Ni2+) over cobalt (Co2+) and the role of the nitrogen (N)-containing functional groups was evaluated using pyrazole (PyC) and amine (–NH2). Selective adsorption and adsorption rates were quantified using batch adsorption experiments. The post-reaction MOFs after Co2+ and Ni2+ adsorption were characterized with attenuated total reflectance Fourier transform infrared (ATR-FTIR) and X-ray photoelectron (XPS) spectroscopies to identify the active adsorption sites and to infer the adsorption mechanism. The overall adsorption of Co2+ and Ni2+ by MOF-808 and MIL-101 increased after their surface functionalization with PyC and –NH2. However, selective Ni2+ adsorption was only observed with MOF-808-PyC. The pseudo-second-order model fit to the kinetic adsorption data suggests chemically driven adsorption of Co2+ and Ni2+ onto all examined MOFs. The ATR-FTIR and XPS analyses of MOFs with adsorbed Co2+ and Ni2+ indicate that the N sites in PyC and –NH2 are the reactive sites. ATR-FTIR analyses of aqueous PyC solutions with metal cations show a greater shift in the N–H vibrational band of PyC when interacting with Ni2+ compared to Co2+, which is linked to a stronger interaction between Ni2+ and PyC, resulting in the Ni2+ selectivity by PyC-functionalized MOF-808. We propose that PyC, as a π-acceptor ligand, exhibits greater affinity for Ni2+ compared to Co2+ due to i) the greater electronegativity of Ni2+ and ii) the greater stability of Ni2+complex with PyC ligand based on the Irving-Williams series and ligand field stabilization energy based on the electron configuration differences between Co2+ (3d7) and Ni2+ (3d8).

Open-Path Cavity Ring-Down Spectroscopy for Simultaneous Detection of Hydrogen Chloride and Particles in Cleanroom Environment.

The present study addresses advanced monitoring techniques for particles and airborne molecular contaminants (AMCs) in cleanroom environments, which are crucial for ensuring the integrity of semiconductor manufacturing processes. We focus on quantifying particle levels and a representative AMC, hydrogen chloride (HCl), having known detrimental effects on equipment longevity, product yield, and human health. We have developed a compact laser sensor based on open-path cavity ring-down spectroscopy (CRDS) using a 1742 nm near-infrared diode laser source. The sensor enables the high-sensitivity detection of HCl through absorption by the 2-0 vibrational band with an Allan deviation of 0.15 parts per billion (ppb) over 15 min. For quantifying particle number concentrations, we examine various detection methods based on statistical analyses of Mie scattering-induced ring-down time fluctuations. We find that the ring-down distributions' 3rd and 4th standard moments allow particle detection at densities as low as ~105 m-3 (diameter > 1 μm). These findings provide a basis for the future development of compact cleanroom monitoring instrumentation for wafer-level monitoring for both AMC and particles, including mobile platforms.

Cavity ring-down spectroscopy of acetylene near [formula omitted]

A continuous-wave cavity ring-down spectrometer was employed to record the spectrum of the acetylene molecule spanning the 12350 - 12790 cm−1 region. A total of 747 lines from the principal isotopologue and 68 lines from 12C13CH2 were identified, with nearly all line intensities retrieved from the spectra. These lines belong to eighteen vibrational bands of 12C2H2 and two vibrational bands of 12C13CH2, among which five vibrational bands are reported here for the first time. Spectroscopic constants were deduced for all the identified bands, and the vibrational dipole moment squared along with Herman–Wallis coefficients were determined for the majority of these bands. Additionally, several resonance interactions were thoroughly explored.

Synchrotron radiation far infrared spectrum of the astrophysically significant Ethanol (CH3CH2OH) molecule in the gauche states in the vibrational ground state and other infrared observations

In this communication, the analyses of synchrotron radiation far infrared (FIR) spectrum corresponding to the gauche- (e1ando1) states of Ethyl Alcohol are reported. Detailed assignments have been performed for b-type transitions for K values ranging from 5 to 32 and up to a maximum J value of 50. The assignments confirmed the earlier microwave (MW) and millimeter wave (MMW) spectroscopic results. The transition wavenumbers have been used to determine the term values for the gauche-states involved for all the K and J values for which observation has been made. About 2000 spectral lines have been assigned, including some accurately calculated lines that fall in the MW and MMW regions. Although transitions between the trans-species and gauche species are not allowed in Ethanol, many resonances and level crossings of energy levels cause forbidden transitions. One such system of level crossings between K=10o1 and 12ee00 has been analyzed in detail, and the interaction coefficient determined. The state mixing seems quite strong and causes forbidden transitions (ΔK=0,2,3), including transitions for trans↔gauche, have been found. In addition, many new strong transitions have been assigned, which belong to the trans-species. To extend our work to higher wave numbers to facilitate observations made by the infrared detector on board the James Webb Space Telescope (JWST), the analysis of the torsional fundamental band transitions (around 220cm-1) for o2←e0 and o2←e1 has been taken up. Some of the assignments are discussed here. Lastly, the lower-lying vibrational bands centered around 425cm-1 (CCO– bending mode) and the band at around 800cm-1 (CH3- rocking mode) have been recorded. The CCO bending band shows an unmistakable parallel character for the trans-species. The assignment work on the CCO-bending band is in progress, and the assignments for K=0andK=1(+and-) are included in this report. Accurate term values for the CCO-bending mode could be obtained. The results allowed the determination of the leading rotational constants for the trans-species in the excited vibrational state of the CCO-bending state. The complete known assigned lines of about 16,000 lines for the parent isotopomer and about 650 lines for 13 -C1 and 13−C2 (see graphical abstract) substituted Ethanol isotopomers are gathered in Appendix I and II, respectively. These atlases should be a valuable tool for further energy level analysis and astronomical detection of Ethanol in interstellar space.

Unveiling the Mechanism of Plasmon Photocatalysis via Multiquantum Vibrational Excitation.

Plasmon photocatalysis reactions are thought to occur through vibrationally activated reactants, driven by nonthermal energy transfer from plasmon-induced hot carriers. However, a detailed quantum-state-level understanding and quantification of the activation have been lacking. Using anti-Stokes surface-enhanced Raman scattering (SERS) spectroscopy, we mapped the vibrational population distributions of reactants on plasmon-excited nanostructures. Our results reveal a highly nonthermal distribution with an anomalously enhanced population of multiquantum excited states (v ≥ 2). The shape of the distribution and its dependence on local field intensity and excitation wavelength cannot be explained by photothermal heating or vibronic optical transitions of the metal-molecule complex. Instead, it can be modeled by hot electron-molecule energy transfer mediated by the transient negative ions, establishing direct links among nonthermal reactant activation, plasmon-induced hot electrons, and negative ion resonances. Moreover, the presence of multiquantum excited reactants, which are far more reactive than those in the ground state or first excited state, presents opportunities for vibrationally controlling chemical selectivities.

Dual-mode electrochemical and SERS detection of PFAS using functional porous substrate

Human activity is the cause of the continuous and gradual grooving of environmental contaminants, where some released toxic and dangerous compounds cannot be degraded under natural conditions, resulting in a serious safety issue. Among them are the widely occurring water-soluble perfluoroalkyl and polyfluoroalkyl substances (PFAS), sometimes called “forever chemicals” because of the impossibility of their natural degradation. Hence, a reliable, expressive, and simple method should be developed to monitor and eliminate the risks associated with these compounds. In this study, we propose a simple, express, and portable detection method for water-soluble fluoro-alkyl compounds (PFOA and GenX) using mutually complementary methods: electrochemical impedance spectroscopy (EIS) and surface-enhanced Raman spectroscopy (SERS). To implement our method, we developed special substrates based on porous silicon with a top-deposited plasmon-active Au layer by subsequently grafting –C6H4-NH2 chemical moieties to provide surface affinity toward negatively charged water-soluble PFAS. Subsequent EIS utilization allows us to perform semiquantitative detection of PFOA and GenX up to 10−10 M concentration because surface entrapping of PFAS leads to a significant increase in the electrode–electrolyte charge-transfer resistance. However, distinguishing by EIS whether even PFAS were entrapped was impossible, and thus the substrates were subsequently subjected to SERS measurements (allowed by surface plasmon activity due to the presence of a porous Au layer), clearly indicating the appearance of characteristic C–F vibration bands.

Bandgap Tuning Based on Multi-Stable Metamaterial with Multi-Step Deformation

Mechanical metamaterials are highly versatile structures capable of achieving unconventional mechanical properties. Of particular interest are mechanical metamaterials with the ability to tune bandgaps, offering potential applications in vibration control tailored to specific requirements. In this study, a new type of metamaterial is introduced to exhibit a distinctive two-step deformation mode under compressive displacement. Through a combination of numerical simulation and experimental verification, the band structure and vibration characteristics of the novel metamaterial in different stable states are thoroughly examined under compressive displacement. The results demonstrate that, in comparison to the initial structure, the novel mechanical metamaterial effectively addresses the issue of a significant reduction in plateau stress relative to buckling stress following buckling in the second deformation stage. The novel structure showcases notable controllable deformation capabilities, yielding distinct band structures in various stable states, and facilitating bandgap tuning. Furthermore, the study explores the influence of geometrical parameters and stable state transitions on bandgap evolution, supported by frequency response analyses and experimental validation. This research offers a fresh perspective on the utilization of Multistable Multi-Step Deformation Metamaterial (MMDM) for energy absorption and vibration damping applications.

Research on out-of-plane vibration band gap calculation of two-dimensional periodic grillage structures based on spectral element method

The vibration of ship and marine structures directly impacts their structural performance and noise levels. Therefore, the vibration band gap characteristics of two-dimensional periodic grillage structures are investigated based on spectral element method in this article. Firstly, the governing motion equation of out-of-plane vibration of periodic grid structures is established in light of the Bloch theorem, and the shear spring oscillator system is introduced to simulate the first-order vertical shear vibration of bottom plate. As a result, the periodic oscillator coupling grid structure model can be proposed. Based on the periodic grid structures, the influence of material distribution on vibration band gap is obtained. Meanwhile, the dispersion relations and vibration transmission of periodic coupling model are calculated and the coupling effect of local resonance system on the band gap characteristics is analyzed. At last, a general approach for equating periodic grillage unit to numerical model is outlined and summarized on basis of the similarity of dynamic properties. The effectiveness and accuracy of the numerical method in out-of-plane vibration band gap analysis of periodic grillage structures are validated through the computation and model test.

Selective excitation of vibrations in a single molecule

The capability to excite, probe, and manipulate vibrational modes is essential for understanding and controlling chemical reactions at the molecular level. Recent advancements in tip-enhanced Raman spectroscopies have enabled the probing of vibrational fingerprints in a single molecule with Ångström-scale spatial resolution. However, achieving controllable excitation of specific vibrational modes in individual molecules remains challenging. Here, we demonstrate the selective excitation and probing of vibrational modes in single deprotonated phthalocyanine molecules utilizing resonance Raman spectroscopy in a scanning tunneling microscope. Selective excitation is achieved by finely tuning the excitation wavelength of the laser to be resonant with the vibronic transitions between the molecular ground electronic state and the vibrational levels in the excited electronic state, resulting in the state-selective enhancement of the resonance Raman signal. Our approach contributes to setting the stage for steering chemical transformations in molecules on surfaces by selective excitation of molecular vibrations.

First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi2MoO6.

The wide band gap γ-Bi2MoO6 (BMO) has tremendous potential in emergent solar harvesting applications. Here we present a combined experimental-first-principles density functional theory (DFT) approach to probe physical properties relevant to the light sensitivity of BMO like dynamic and structural stability, Raman and infrared absorption modes, value and nature of band gap (i.e., direct or indirect), dielectric constant, and optical absorption, etc. We solvothermally synthesized wide band gap Pca21 phase pure BMO (≳3 eV) for two different pH values of 7 and 9. The structural parameters were correlated with the stability of BMO derived from elastic tensor simulations. The desired dynamical stability at T = 0 K was established from the phonon vibrational band structure using a finite difference-based supercell approach. The DFT-based Raman modes and phonon density of states (DOS) reliably reproduced the experimental Raman and infrared absorption. The electronic DOS calculated from Heyd-Scuseria-Ernzerhof HSE06 with van der Waals (vdW) and relativistic spin-orbit coupling (SOC) corrections produced a good agreement with the band gap obtained from diffuse reflectance spectroscopy (DRS). The optical absorption obtained from the complex dielectric constant for the HSE06+SOC+vdW potential closely resembled the DRS-derived absorption of BMO. The BMO shows ∼43% photocatalytic efficiency in degrading methylene blue dye under 75 min optical illumination. This combined DFT-experimental approach may provide a better understanding of the properties of BMO relevant to solar harvesting applications.

Mid-infrared high-resolution dual-comb spectroscopy: Intensity, broadening, and beyond-Voigt parameters of [formula omitted] and [formula omitted] lines

Using a high-resolution mid-infrared dual-comb spectrometer operating in the 1300 cm−1 spectral region, spectra of acetylene were recorded at room temperature. Spectroscopic parameters were measured in 3 vibrational bands of both 12C2H2 and 13C12CH2. Absolute line intensities (S0) and self-broadening coefficients (γ0self) were determined in the ν4+ν5, 2ν42+ν5−1⟵ν41 and ν41+2ν50⟵ν51 bands. For the main isotopologue, the collisional narrowing coefficients (ν0VC) as well as the speed-dependence of the broadening (γ2) and shifting (δ2) coefficients were measured in the ν4+ν5 band of the main isotopologue of acetylene. Theoretical line-shape models were fitted on experimental profiles using a homemade multi-spectrum fitting procedure to determine spectroscopic parameters. Excellent agreement with the literature was found for self-broadening coefficients and absolute line intensities in the ν4+ν5 band of 12C2H2. For the hot bands, good agreement with the literature is found within experimental uncertainties, while γ0self of those hot bands are also reported for the first time. Similarly, the rotational dependence of ν0VC is found to be close to previous works. γ2 and δ2 of 12C2H2, as well as S0 and γ0self of 13C12CH2 are also reported for the first time in this band.

Structural and optical studies of copper doped zinc oxide thin films synthesized by co-precipitation method

This study presents the fabrication and characterization of pure and copper doped zinc oxide (Cu-doped ZnO) thin films with varying copper concentrations. The films were synthesized using co-precipitation and spin coating methods, followed by post-annealing at 450 °C for 6 h in ambient air. Structural and optical properties of the samples were analyzed using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) spectroscopy, ultraviolet–visible (UV–Vis) spectroscopy, Fourier transform infrared (FTIR) spectroscopy, and Raman spectroscopy. Structural analysis revealed a decrease in average crystalline size up to 2 wt% copper doping, followed by an increase with higher doping concentrations. SEM micrographs supported these findings. The band gap of the samples narrowed with increasing copper doping, from approximately 3.22 eV for pure ZnO to 2.72 eV for the 6 wt% copper doped sample. Furthermore, frequency variations in the 400–600 cm−1 wavelength interval were observed in the FTIR vibrational bands of zinc oxide due to increasing copper doping.

Laser diagnostics of micellar nanoreactors in ZnSO4/water/AOT/heptane reverse microemulsion system

In the article, for the first time, a method has been developed for remote monitoring of the composition of the reaction medium of micellar nanoreactors and for determining the parameters of nanoparticles during their synthesis using Raman spectroscopy. The sensitivity of spectral characteristics to changes in the size of nanoreactors and the concentration of the nanoparticle precursor in reverse ZnSO4/water/AOT/heptane microemulsions has been experimentally established. It has been shown that the intensity of the band of symmetrical S-O stretching vibrations in the Raman spectrum of the ZnSO4/water/AOT/heptane microemulsion can be used to determine the concentration of ZnSO4 in the micelle cores with the accuracy of 2.4 %. The calibration dependence of the center of mass position of the symmetrical O–H stretching vibrations band of the specified microemulsion on the micelles diameter ensures the determination of the sizes of micellar nanoreactors with an accuracy of 11 %.

Millimeter-Wave and High-Resolution Infrared Spectroscopy of the Ground and Seven Lowest Fundamental States of 1H-1,2,4-Triazole.

A combined analysis of millimeter-wave (70-700 GHz) and rotationally resolved infrared (400-1200 cm-1) spectra of the ground state and seven fundamental vibrational modes of 1H-1,2,4-triazole is reported. While the lowest-energy vibrationally excited state (ν18) is well-treated using a single-state distorted-rotor Hamiltonian, the second (ν17) and third (ν16) vibrationally excited states are involved in strong c-type Coriolis coupling and require an appropriate two-state Hamiltonian. The oblate nature of 1H-1,2,4-triazole is sufficiently close to the oblate symmetric-top limit that the analysis requires the use of A-reduced, sextic centrifugally distorted-rotor Hamiltonian models in the Ir representation in order to achieve low σfit values. The coupling between ν17 (A″) and ν16 (A″) resulted in many transitions with slightly perturbed frequencies, many highly displaced resonant intrastate transitions, and 165 nominal interstate transitions. Modeling the spectra of ν17 and ν16 required three c-axis Coriolis-coupling terms (Fab, FabJ, and FabK) to treat the interaction. Many of the nominal interstate transitions form clearly discernible Q-branch bands, comprising degenerate sets of a- and b-type transitions. The rotational spectra of four higher-energy vibrationally excited states (ν15, ν14, ν13, and ν12), which form a complex polyad involving Coriolis and anharmonic coupling interactions, were analyzed by single-state models, thus producing only effective spectroscopic constants. Inclusion of rotationally resolved infrared transitions enabled the accurate and precise determination of vibrational band origins for the four lowest-energy fundamental states: ν18 = 542.601 824 3 (28) cm-1, ν17 = 665.183 128 5 (43) cm-1, ν16 = 682.256 910 5 (43) cm-1, and ν15 = 847.557 400 (11) cm-1.

Spectroscopic and computational characterization of lanthanide-mediated bond activation of ethylamine

Ln (Ln = La and Ce) atom reactions with ethylamine are conducted in a pulsed laser vaporization supersonic molecular beam source. Dehydrogenation and association metal-containing species are observed with time-of-flight mass spectrometry, and the dehydrogenated Ln ethylimido species in the formula Ln(NC2H5) are characterized by single-photon mass-analyzed threshold ionization (MATI) spectroscopy and quantum chemical calculations. The theoretical calculations include density functional theory for both Ln species and a scalar relativity correction, electron correlation, and spin-orbit coupling through multiconfiguration quasi-degenerate second-order perturbation theory for the Ce species. The MATI spectrum of lanthanum ethylimido La(NCH2CH3) has a single vibronic band system from the ionization of the doublet ground state with the La 6s1 configuration, whereas that of the cerium ethylimido Ce(NCH2CH3) displays two vibronic band system from the ionization of the two lowest-energy spin-orbit coupling states with the Ce 4f16s1 configuration. Both Ln ethylimido complexes are formed by the thermodynamically and kinetically favorable concerted dehydrogenation of the amino group. Two additional isomers of Ln(NC2H5) include a four-membered metallacycle Ln(NHCH2CH2) from the dehydrogenation of the amino and methyl groups and a three-membered cycle Ln(NHCHCH3) from the dehydrogenation of the amino and methylene groups. The cyclic isomers are not observed experimentally as they are not populated under the experimental conditions.

The effect of SiO2 crystallization in enhancing the luminescence of Dy3+-Sm3+ co-doped glass ceramics for cool white light application.

The present work investigates the structural and luminescence behaviour of Dy3+-Sm3+ co-doped glass ceramics obtained through heat treatment of precursor glasses. The growth of SiO2 polycrystalline particles and evolution of these crystallites in the glass domain are witnessed via XRD and FESEM study. The presence of network vibrational bands, hydroxyl groups and the increased quantity of bridging oxygens (BOs) in glass ceramics are analysed through FTIR spectroscopy study. The absorption study (UV-Visible-NIR) showed the possible electronic transitions of Dy3+ and Sm3+ ions. The red shift in the absorption band edges and the lower bandgap values are obtained as a result of improved heat treatment in glass ceramics. Emission studies show the enhanced luminescence intensity of glass ceramics under 350 and 402 nm excitations. Decay measurement of glass ceramics showed the improved lifetimes of Dy3+ and Sm3+ ions to have appeared in microseconds (×10-6s). The colour characteristics of glass ceramics analysed using CIE colour chromaticity diagram and correlated colour temperature (CCT) values suggest the neutral to cool white light emissions. Therefore, prepared glass ceramics with SiO2 polycrystalline phase are considered to be suitable materials in cool white LEDs applications.

Comprehensive study for radiation shielding features for Bi2O3–B2O3–ZnO composite using computational radioanalytical Phy-X/PSD, MCNP5, and SRIM software

The current study uses zinc oxide doping nanoparticles to investigate the radiation shielding properties of bismuth borate glass. Fourier transform infrared (FTIR) and X-ray diffraction (XRD) examined the structural characteristics of the current samples. In contrast, the optical properties were determined based on the absorption spectrum for current samples. Appraisal studies are carried out depending on the simulation capabilities of Phy-X/PSD software in conjunction with MCNP5 to achieve this goal. In addition, the neutron and charged particle shielding properties were evaluated theoretically. All glasses are amorphous, as confirmed by the XRD data, and the FTIR data showed several vibration bands and functional groups. The density showed rising from 5.981 to 6.433 g/cm3 with adding ZnO. The band gap values reduced from 2.831 to 2.091 eV for direct and 3.024 to 2.218 eV for indirect with adding ZnO. The investigations' findings demonstrate a strong agreement between the theoretical and simulation-derived estimates of the mass attenuation coefficient. The relative difference of MAC results lie in the range 0.106–2.941% for BBZ0, 0.105–4.348% for BBZ1, 0.105–3.398% for BBZ2, and 0.105–2.032% for BBZ3. The study's findings are valuable insights from thoroughly examining these parameters, which can potentially improve the radiation protection abilities of Bi2O3–B2O3–ZnO glasses. This study represents a significant step in developing more efficient and safer materials for gamma radiation shielding applications.