Redshift Research Articles

Hydrogen adsorption on zinc-terminated ZnO(0001) surface at varying coverages and its effects on electronic and optical properties: a DFT+U study

Abstract Spin-polarized density functional theory implementing Hubbard corrections (DFT + U) were utilized to study H adsorption of different coverages on Zn-terminated ZnO(0001) surface. Changes in electronic and optical properties were observed upon H adsorption of varying coverages, namely with 0.25 monolayer (ML), 0.50 ML, 1 ML, and 2 ML coverage. In terms of surface structure, H atoms were found to adsorb on top of Zn forming Zn–H bond lengths ranging from 1.54–1.73 Å for certain coverages. On the other hand, O–H bond length values are 2.41 Å and 2.37 Å for 0.50 ML and 2 ML coverage respectively. Additionally, for 0.50 ML, the most stable configuration is when one H atom adsorbs on top of Zn and the other near the hollow site. At low coverage (0.25 ML and 0.50 ML), H prefers to interact with topmost layer Zn atoms resulting to shifts in the electronic bands relative to the pristine surface’s. In addition, at high coverage (1 ML and 2 ML), shifting of bands are observed and are mainly guided by Zn–H atom interaction for 1 ML and weak H–O atom interaction for 2 ML. The observed decrease in band gap as the coverage was increased from 1 ML to 2 ML is supported by the red shift in the absorption plot. However, for low H coverage adsorption, the optical plots deviate due to emergence of flat bands. Changes in electronic properties such as shifts in conduction band minimum and decrease in measured band gap occur as guided by the interaction of adsorbed H atoms with the surface atoms and are supported with obtained optical plots. These findings present the tunability of Zn-terminated ZnO(0001) polar surface properties depending on H coverage.

Band Gap Engineering and Photoelectronic Properties of Novel Pentagonal Materials penta-XN2 (X = Ni, Pt)： A first principle calculations

Abstract Abstract:Two-dimensional (2D) pentagonal materials as the next-generation nanoelectronic devices are promising candidates due to their interesting structures and novel electronic, mechanical, optical and other properties. Penta-NiN2, a newly synthesized material with pentagonal atomic arrangement under high pressure (ACS Nano 15 (2021), 13539), has also sparked considerable interest. This study systematically investigates the effects of the biaxial strain on monolayer PtN2 (penta-NiN2) electronic structure applying first-principles computational approaches. Furthermore, combining the non-equilibrium Green's function (NEGF) approach, we research the optoelectronic and transport properties of penta-NiN2 (PtN2). The results indicate that biaxial strain can effectively modulate the bandgap of penta-NiN2 (PtN2), particularly achieving a semiconductor-to-metal transition under compressive strain. Moreover, tensile and compressive strains effectively enhance the optical characteristics of penta-NiN2 (PtN2) in visible light range. Under tensile and compressive strains, the absorption peak of penta-NiN2 shows a red shift and a blue shift in visible region, respectively. The pin-junction photodiode of penta-NiN2 (PtN2) exhibit significant photocurrent under illumination. The strongest photocurrent is observed in penta-NiN2 photodiodes under -3% compressive strain, showing the highest response to yellow light. Under the tensile stress of 7% and compressive stress of -3%, the photocurrent of the Penta-PtN2 photodiode is enhanced in the yellow and green light regions. Additionally, applying compressive strain reduces the bandgap of penta-NiN2 (PtN2), significantly enhancing its transport properties and thereby inducing a switch effect in devices. In summary, our study demonstrates that penta-XN2 (X=Ni, Pt) is a promising material in the fields of nanoelectronics and optoelectronic devices.

Degradation Analysis of Exciplex-Based Organic Light-Emitting Devices Using Carbazole-Based Materials.

A spectral shift and new emission bands in the green and red regions have been observed in deep blue exciplex-based organic light-emitting diodes (OLEDs) using carbazole-based materials, namely, tris(4-carbazoyl-9-ylphenyl)amine (TCTA). To deeply understand the origin of these new bands, single-layer and bilayer TCTA-based OLEDs subjected to electrical and optical (ultraviolet (UV)) stresses were investigated by using various optical, electrical, morphological, and chemical measurements. The results showed that the stress-induced emission bands primarily originate from morphological changes rather than chemical changes. The accumulation of excitons in the TCTA layer induces molecular aggregation, leading to the formation of electrically active electronic states, namely, electroplexes and electromers, which lead to the appearance of additional emission bands in green and red regions. Impedance spectroscopy measurements on single-layer OLEDs complemented this study. The results showed that TCTA degradation affects charge injection and transport. It was concluded that the stress-induced emission bands are caused by aggregate domain formation and are closely linked to the formation of electrically active defects, which act as trap states for charge carriers in the TCTA band gap.

Application of infrared spectroscopy to study carbon-deuterium kinetics and isotopic spectral shifts at the single-cell level

Microbial communities play crucial roles in shaping natural ecosystems, impacting human well-being, and driving advancements in industrial biotechnology. However, associating specific metabolic functions with bacteria proves challenging due to the vast diversity of microorganisms within these communities. In the past decades stable isotope probing (SIP) approaches, coupled with vibrational spectroscopy, have emerged as a novel method for revealing microbial metabolic roles and interactions in complex communities. In this study, we employed various combinations of heavy stable isotopes (D, 13C, 15N, and 18O), to evaluate all possible isotopic spectral shifts in the mid-IR region using Fourier-Transform Infrared (FT-IR) and Optical Photothermal Infrared (O-PTIR) spectroscopy, at both bulk community and single-cell levels. Additionally, we conducted a time-course study to explore the kinetics of CD vibration in Escherichia coli bacteria, allowing time-based sampling and assessment of isotopic labeling kinetics. The FT-IR and O-PTIR, along with the second derivative spectra of E. coli cells cultured in minimal medium supplemented with various combinations of heavy isotopes exhibited notable similarities. Several spectral shifts in primary vibrational peaks were observed due to the incorporation of heavy isotopes into biomolecules. Remarkably, the incorporation of deuterium into amide groups, resulting in the formation of nitrogen-deuterium bonds, caused a shift in amide A and B into the silent region, overlapping with CD signature peaks. The incorporation of 18O into the ester group of lipids and the carbonyl group of proteins resulted in a notable shift to the lower wavenumber region. Additionally, the second derivative of FT-IR spectral data highlighted the integration of 18O into α-helix and β-sheet structures. Furthermore, the spectra, second derivative, and PC-DFA scores plot of FT-IR data collectively illustrated the practicality of monitoring 13C and D incorporation into E. coli bacterial cells within the first 30-min incubation period. Significance: The findings of this study suggest that FT-IR and O-PTIR can serve as efficient tools for monitoring the incorporation of heavy isotopes into bacteria at both the population and single-cell levels. Additionally, the SIP approach allowed us to assign two new deuterium-associated vibrational peaks to their corresponding functional groups, which to the best of our knowledge have not been reported previously.

Structural and functional characterization of protein-sinapine self-assembly complexes

In this study, we investigated the functional properties and structural changes of various proteins when complexed with sinapine. Our findings revealed that the interactions with sinapine caused alterations in the protein structure, resulting in an increase in β-sheets and spectral shifts in the amide II bands. Our structural characterization results suggest that hydrophobic and hydrogen bonding are the primary forces involved in the formation of protein-sinapine complexes. Furthermore, our circular dichroism spectroscopy results showed an increase in the disordered structure of the protein. Interestingly, we observed that the protein-sinapine complex exhibited the best functional properties at a pH of 7, which may be attributed to specific conformational changes upon interaction. Additionally, the binding of sinapine and protein led to an increase in the antioxidant capacity of the protein.

A Time-Delay Overlapping Modulation-Based High Spectral Efficiency Multi-User Differential Chaos Shift Keying for Maritime Internet of Vessels

A Time-Delay Overlapping Modulation-Based High Spectral Efficiency Multi-User Differential Chaos Shift Keying for Maritime Internet of Vessels

Common Envelopes, Gamma Rays, and Sudden Spectral Changes of Novae

A common envelope (CE) is proposed as the origin of the early post-outburst spectra of many novae. A simple model is proposed to explain the properties of the CE based on the emission line strengths and an assumed density distribution. Rapid changes in the spectrum during post-outburst decline are suggested as possible evidence for a CE. Time-resolved spectra from the ARAS group show sudden spectral shifts that are correlated with detected γ-ray emission, suggestive of its possible origin on the white dwarf that produces a change in condition within the CE. Episodic mass loss, formation of transient heavy element absorption systems, and dissipation of the CE may possibly be triggered by γ-ray emission.

Efficient Soliton Spectral Shifting in the 1-km Long Hollow Core Fiber With Nested Capillaries

Efficient Soliton Spectral Shifting in the 1-km Long Hollow Core Fiber With Nested Capillaries

Multifunctional Thermally Activated Delayed Fluorescence Emitter for both Doped and Non-doped Organic Light Emitting Diodes

Developing efficient smart materials that display mechanochromic luminescence (MCL) and thermally activated delayed fluorescence (TADF) remains a formidable challenge. Herein, we designed and synthesized a multifunctional emitter, 2BPy-mTC, where benzoyl pyridyl (2BPy) acts as an acceptor and 3,6-di-tert-butyl-9H-carbazole (TC) acts as a donor. 2BPy-mTC exhibits blue emission with λmax of 456 nm in pristine form and emission shifted to green with λmax of 495 nm upon grinding. Interestingly, when fumed with CH2Cl2, the emission reverts to deep blue at λmax of 440 nm. 2BPy-mTC possesses a ΔEST of 0.20 eV in neat film and 0.11 eV in doped film (5 wt% 2BPy-mTC : mCBP) and exhibits a PLQY of 42% in neat film and 59% in doped film. The transient photoluminescence (PL) decay curves show a delayed lifetime of 110.3 μs for the neat film and 192.9 μs for the doped film and confirm the TADF property in both doped and non-doped film. It shows an EQEmax of 16.3% in a doped device with an emission maximum of 484 nm. Conversely, it retains the EQEmax of 13.8% in non-doped device with a slight red shift in the emission maximum (496 nm). This discovery opens a new avenue for designing multifunctional emitters with improved EL performance.

Breaking New Grounds: solid-state synthesis of TiO2 – La2O3 – CuO Nanocomposites for degrading Brilliant Green dye under Visible Light

Environmental pollution, particularly from industrial dyes and chemicals, poses a significant threat to ecosystems and human health. Traditional pollution mitigation methods are often inefficient and costly. Photocatalysis has emerged as a promising solution for degrading pollutants using light energy. Titanium dioxide (TiO2) is a widely studied photocatalyst due to its stability, non-toxicity, and strong oxidative power. However, its efficiency is limited by a wide bandgap, restricting absorption to the UV region, and rapid electron-hole recombination. To address these limitations, doping TiO2 with materials like La2O3 and CuO has been explored to enhance its photocatalytic activity under visible light. This study investigates the enhancement of TiO2 nanocomposites by incorporating La2O3 and CuO. X-ray diffraction (XRD) revealed that the nanocomposites retained TiO2's anatase and rutile phases with improved crystallinity. Scanning electron microscopy (SEM) displayed spherical nanoparticles forming agglomerates, typically due to high surface energy. Energy-dispersive X-ray spectroscopy (EDS) and X-ray photoelectron spectroscopy (XPS) confirmed the presence of La and Cu in the TiO2 matrix. Fourier-transform infrared (FTIR) spectroscopy identified characteristic vibrational modes of Ti–O, La–O, and Cu–O bonds, suggesting strong chemical interactions between dopants and TiO2 lattice. Ultraviolet-visible (UV-Vis) spectroscopy showed a red shift in absorption spectra with La2O3 and CuO addition, reducing the bandgap energy from 3.23 eV (pure TiO2) to 2.27 eV for the TiO2–0.1La2O3–0.2CuO composite. Photoluminescence (PL) spectroscopy indicated improved charge separation and reduced electron-hole recombination rates in the synthesized nanocomposites. Photocatalytic performance was evaluated by degrading Brilliant Green (BG) dye under visible light. The TiO2–0.1La2O3–0.2CuO (TLC0.2) nanocomposite achieved a maximum dye degradation of over 95% after 204 minutes under optimal conditions (C0 = 17 mg/L and a S/L ratio of 1 g/L). Adding the inorganic agent Na2SO4 to this process significantly enhanced photocatalytic activity, increasing degradation from 56% to 95% after 180 min of visible light irradiation under C0 = 20 mg/L and S/L = 0.5 g/L conditions, as it shows a high stability after six reuse cycles. In conclusion, La2O3 and CuO doping significantly enhance TiO2 nanocomposites' crystalline structure, morphology, optical properties, and photocatalytic efficiency, demonstrating their potential for environmental remediation and solar energy conversion.

Fluorescence temperature dependent behaviors of Eu3+/Mn4+ co-doping cubic and hexagonal ZnO-TiO2 compounds: Application in high sensitive optical thermometers

ZnTiO3:Eu3+,Mn4+ phosphors with hexagonal and cubic structure were synthesized by solvothermal method. The structure of ZnTiO3 depends on precursors and the annealing temperature. Inverse spinel Zn2TiO4 phase revealed the highest thermostability compared with cubic ZnTiO3 and hexagonal ZnTiO3 phases. The different phases of ZnTiO3 crystals exhibited different photoluminescence properties. The forbidden transition of 4A2g→2T2g for Mn4+ was observed in Zn2TiO4 and hexagonal ZnTiO3 (h-ZnTiO3) due to the decreased symmetry. The zero photon line (ZPL) assigned to 2Eg→4A2g transition of Mn4+ was absent in all type ZnTiO3 phases. A sharp emission peak at 714nm assigned to ν6 (Stokes emission) mode of Mn4+ in h-ZnTiO3, was present when the temperature was below 270K, and increased sharply in intensity with the temperature decreasing. The similar PL spectra of cubic ZnTiO3 and Zn2TiO4 co-doped with Eu3+ and Mn4+ show a wide emission band composed of Stokes and anti-Stokes modes. The calculated nephelauxetic parameter increases from 0.84 to 1.03 and 1.18 for Mn4+ in h-ZnTiO3, cubic ZnTiO3 and Zn2TiO4, respectively, indicating the covalency decreasing, which causes the red shift of ZPL in h-ZnTiO3. The Mn4+ emissions show stronger temperature dependence than that of Eu3+, especially for that in h-ZnTiO3 matrix. Based on the fluorescence intensity ratio between IEu3+ and IMn4+, the highest relative temperature sensitivity of 2.46%K-1 is observed in cubic ZnTiO3 (c-ZnTiO3) and Zn2TiO4. Under the excitation at 550nm, the highest relative sensitivity of 2.9%K-1 is achieved in c- and h-ZnTiO3 mixed phases.

Customized Cyan Phosphors for Efficient Full-Spectrum Illumination and Fingerprint Detection.

Traditional lighting methods have environmental and efficiency drawbacks. These methods are gradually being overshadowed by light-emitting diodes (LEDs) because of their superior color rendering and energy efficiency. In this study, color-tunable NaBa2(Ba/Sr/Ca)Si2O7F:Eu2+ phosphors are successfully designed by modulating the local crystal field environment through homodominant-group cation substitution, thereby allowing for a spectral shift from blue to bright cyan. Detailed structural analysis of the samples demonstrated the synthesis of high-quality solid-solution materials. A comprehensive examination of the phosphor crystal structure, photoluminescence properties, and fluorescence lifetime reveal that the cyan phosphor possesses a remarkable internal quantum efficiency (IQE = 93%) and low thermal quenching characteristics (I423 K/I303 K = 84%). The results illustrate the critical role of Eu2+-activated cyan phosphors in reducing the spectral gap to attain a natural white-light spectrum, which is indispensable for achieving high color fidelity. The practical application of cyan phosphors in the fabrication of high-performance white LED (WLED) (Ra = 96.8) and fingerprint detection is validated, demonstrating their extensive utility in enhancing visual accuracy and identification.

Exploring the fascinating interplay of epigenetically modified DNA bases with two dimensional bare and P-doped Si2BN and BN sheets for biosensing applications: A compelling DFT perspective

Detecting epigenetically modified (EM) bases is crucial for disease detection, biosensing, and DNA sequencing. Two-dimensional P-doped Si2BN and BN sheets are used as sensing substrates in density functional theory (DFT) studies. Both the sheets are doped with a phosphorous atom at various atomic sites to examine the sheet's potential in detecting 5-hydroxymethylcytosine (5hmc), 5-methylcytosine (5mc), 7-methylguanine (7 mg) and 8-oxoguanine (8oxg) bases. Doping of the P atom in the Si2BN sheet improves the adsorption energy (Ead) of Ab+5hmc (−107.16 kcal/mol) and Ab+5mc (−78.36 kcal/mol), As+7 mg (−84.31 kcal/mol) in the gas and aqueous phase Ab+5hmc (−93.28 kcal/mol), An+7 mg (−78.92 kcal/mol) and As+5mc (−77.52 kcal/mol) respectively. Standard deviation (θ) indicates that As complexes have high θ values ranging from 4.55 to 37.77, suggesting a high likelihood of distinguishing the bases. The P-doped BN complexes exhibit noticeable work functional shifting (Δϕ%) recommended that they can be used as ϕ-based sensors. Time-dependent DFT results suggest that when EM bases interact with P-doped Si2BN complexes, significant blue shifts (hypsochromic) and red shifts (bathochromic) are observed in the visible and near-infrared spectrum. Hence, the above finding suggests that P-doped Si2BN sheets are highly effective for sensing EM bases and are recommended for DNA/RNA sequencing applications.

Molecular Design and Synthetic Approaches for the Realization of Multichannel Radiative Decay Pathways in Gold(III) Complexes and Their Applications in Organic Light-Emitting Devices.

A unique class of tridentate diaryltriazine ligand-containing gold(III) complexes with thermally activated delayed fluorescence (TADF) and/or thermally stimulated delayed phosphorescence (TSDP) properties has been designed and synthesized. With a simple structural modification on the coordination of carbazole moiety in the monodentate ligand, a large spectral shift of ∼160 nm (ca. 4900 cm-1) spanning from sky blue to red emissions has been demonstrated in solid-state thin films. Three-state or four-state models have been employed in fitting the emission lifetimes of the gold(III) complexes at various temperatures. The findings clearly indicate the presence of three emitting states, S1, T1, and T1', suggesting the coexistence of TADF, phosphorescence, and TSDP. Notably, a minor structural change in the donor moiety between phenylcarbazolyl and diphenylaminoaryl has been demonstrated to turn on/off the TSDP, resulting in TADF-TSDP-phosphorescence or TADF-phosphorescence emitters. The TADF and/or TSDP properties have also been supported by temperature-dependent ultrafast transient absorption studies, with the direct observation of reverse intersystem crossing (RISC) and reverse internal conversion (RIC) and the determination of the activation parameters and excited state dynamics. Solution-processed and vacuum-deposited organic light-emitting devices (OLEDs) have been prepared, in which sky blue emitting devices based on 5 exhibit an operational lifetime LT70 ∼ 5 times longer than the previously reported sky blue emitting analogue that shows only TSDP property. These results have provided valuable insights into the manipulation of the excited states via rational molecular design toward the realization of gold(III)-based TSDP and/or TADF materials with multiple radiative decay pathways that show enhanced radiative decay rate constants (kr) for practical OLED applications.

Micro structures, Morphology and Optical Properties of Sb2O3: WO3, In2O3 Nanostructure Composite Thin Films

This work is concerned with the synthesis of two types of composites thin films (Sb2O3:WO3 and (Sb2O3:In2O3) with different concentrations (0.0,0.05,0.1, and 0.15). The prepared thin films are characterized with the use of the X-ray diffraction atomic force microscope AFM and UV-Vis–infrared spectrophotometer. The structural examination shows that both composite's thin films were polycrystalline with nano size with cubic phase as majority and orthorhombic phase as minority phase. The crystal size decreases from 34.6 to 24.7 and 21.7 nm for (Sb2O3:WO3) and (Sb2O3:In2O3) thin films, respectively. The average roughness shows non-regular growth by increasing the concentration of both oxides. The optical energy band gap shows a red shift for both types of nanostructure thin films, which populate these composited thin films for solar cell applications.

Novel Octa-Structure Metamaterial Architecture for High Q-Factor and High Sensitivity in THz Impedance Spectroscopy.

Terahertz (THz) electric inductive-capacitive (ELC) resonant metamaterials (MMs) are well established tools that can be used to detect the presence of dielectric material (e.g., nanoparticles, bioparticles, etc.) spread on their surfaces within the gap of the capacitive plates of a nanoantenna array. In THz spectroscopy, the amount of the red shift in the resonance frequency (ΔF) plays an important role in the detection of nanoparticles and their concentration. We introduce a new LC resonant MM architecture in the ELC category that maximizes dielectric sensitivity. The newly proposed architecture has an octahedral structure with uniform capacitive gaps at each forty-five-degree interval, making the structure super-symmetric and polarization independent. The inductor core is condensed into a central solid circle connecting all the eight lobes of the octahedron, thereby completing the LC circuit. This ELC resonator has very large active areas (capacitor-gaps), with hotspots at the periphery of each unit cell. The MM structure is repeated in a clustered fashion, so that the peripheral hotspots are also utilized in dielectric sensing. This results in enhancing the quality factor of MM resonance, as well as in increasing ΔF. The research comprises a combination of rigorous system-level simulations along with THz impedance spectroscopy laboratory experiments. We achieved a highly sensitive MM sensor with sensitivity reaching 1600 GHz/RIU. This sensor is fully CMOS compatible and has promising potential applications in high-sensitivity bio-sensing, characterization of nanoparticles, and ultra-low-concentration dielectrics detection, as well as in sensing differential changes in the composition of substances deposited on the metasurface.

Developing Correction Methods by Revisiting the Concept of Effective Thickness in Attenuated Total Reflection Spectroscopy.

We propose a new way of deriving the effective thickness in attenuated total reflection (ATR) spectroscopy, initially introduced by Hansen and Harrick in 1965. While following Hansen's approach, our derivation is more straightforward and includes an intermediate approximation that more closely aligns with results derived from Fresnel's equations, particularly for organic and biological materials. Using this intermediate approximation, we present improved estimations for the effective thicknesses with s- and p-polarized light. These estimations enabled us to enhance a recently developed ATR correction scheme that relies on effective thickness. Additionally, we examined the wavelength dependence of the product of wavenumber and effective thickness, observing that it bears a resemblance to the refractive index function of the sample. This similarity increases with the angle of incidence and the refractive index of the ATR crystal. Based on this observation, we introduce a simple correction scheme using the Kramers-Kronig transformed absorbance. This correction has the potential to address spectral shifts, facilitating applications in pattern recognition and spectra identification.

The Effect of Heat Treatment on the Sol–Gel Preparation of TiO2/ZnO Catalysts and Their Testing in the Photodegradation of Tartrazine

This study aims to synthesize TiO2/ZnO powders and to study the effect of heat treatment on their photocatalytic ability against the Tartrazine anionic dye. The as-obtained powders with the following compositions—90TiO2/10ZnO and 10TiO2/90ZnO (mol%)—were obtained by the sol–gel technique. The prepared gels were annealed at 500 °C and 700 °C and subsequently characterized by XRD, UV–Vis, and SEM methods. The single crystalline phase of TiO2, which has been detected at up to 500 °C is anatase, while for ZnO, it is the hexagonal wurtzite structure. Further increases in the temperature (700 °C) led to the appearance of rutile in the samples. The SEM analysis demonstrated that the binary oxide materials had irregular shaped particles with a tendency to agglomerate. The UV–Vis spectra of the gels exhibited a red shift in the cut-off of the 90TiO2/10ZnO sample compared with pure Ti(IV) butoxide. Photocatalytic tests showed that the investigated samples possessed photocatalytic activity toward Tartrazine. Compared with TiO2, the prepared TiO2/ZnO photocatalysts showed superior properties in the photodegradation of a Tartrazine water solution. The target photocatalysts’ enhanced photocatalytic activities can be explained by their reduced band gap energy, improved surface physicochemical characteristics, separation of photo-induced electron–hole pairs, and lowered recombination rate. Higher photocatalytic activity was observed for powders annealed at 500 °C, with the 10TiO2/90ZnO (mol%) sample exhibiting the highest photocatalytic degradation of the used organic dye.

Black Jamun Fruit Peel Extract Modified Gum Acacia Biopolymer Suitable for Energy Device Applications via Charge Transfer Enhancement

The visible light absorption capabilities, along with its electrical characteristics, of a low-cost, plant-based, biopolymer, gum acacia, have been chemically modified by tailoring its defect concentrations via pH modification, where the acid solvent of fruit (peel) extracts of jamun was used to influence the chemical structure by reactive modification. Ultraviolet-visible and photoluminescence spectroscopy of the gum acacia biopolymer treated with the extracted anthocyanin from jamun peel showed a prominent, characteristic red shift in the visible spectrum range. Impedance spectroscopy analysis showed the occurrence of localized ionic conduction. The bulk conductivity of the modified specimens increased due to the profound release of conducting ions in the water-swollen network. The reactively modified biopolymer could be used in multiple fields of material science, specifically in energy device applications, viz., photovoltaics (PV), by utilizing its cost effectiveness and photolytic effectiveness. 2nd, as a polymer electrolyte and dye-sensitised solar cells (DSSCs) material by utilizing its capacity of gel formation. In our research described in this article, the underlying charge transfer mechanism for such responses was examined after crosslinking in the organic dyes extracted from the peel of jamun fruit with gum acacia.

Theoretical investigation on the surrounding effects of second-order nonlinear properties for (N^C^N)Pt(II)Cl complexes

Pt(II) complexes are widely used as nonlinear optical (NLO) materials. The geometric and electronic structures, second-order NLO property and UV–Vis absorption spectra of (N^C^N)Pt(II)Cl complexes (1–4) N^C^N binding by central benzene and two lateral N-heterocycles) are evaluated by density functional theory (DFT) and time-dependent DFT calculations. The detailed environmental effect of total first hyperpolarizability (βtot) in the solution and crystal phases is simulated by polarized continuum model (PCM) and quantum mechanics/molecular mechanics (QM/MM) method, respectively. The results highlight that the complex 3 exhibits largest βtot value in the gas, solution and crystal phases which can be attributed to the higher electron π-delocalization of ligands. Further, an evident red shift towards longer wavelength is observed for the complex 3. The origin of larger βtot value can be reasonably interpreted by the two-level model. In addition, the surrounding exerts an important influence on modulating second-order NLO properties. The solvent effect results in the larger βtot value than that of gas phase. The intermolecular interaction plays an important role in crystal phase. The formation of dimer can reduce the βtot value in comparison with the βtot value of the monomer in the crystal phase, because the centrosymmetric configuration of dimer implies a decrease of dipole moment (μ) in contrast to the large μ value of monomer. It is expected that this work will provide some guidance for designing Pt(II) NLO materials.