Effective Charge Research Articles

Construction of highly porous Z-Scheme CuSe2/ZnSe heterostructure to achieve efficient CO2 Photoreduction activity

The use of photocatalysts to convert CO2 into useful fuels is an important field of interest. Constructing morphology-controlled Z-scheme heterostructure is an effective method for improving photocatalyst surface charge localization. This can be achieved through facile and effective methods of loading appropriate co-catalysts to improve photocatalytic activity. In this study, a highly porous surface-morphology-controlled Z-scheme CuSe2/ZnSe heterostructure was successfully constructed. Among all composition ratios, 0.6 mmol CuSe2/ZnSe showed superior photocatalytic performance and stability, with the highest CO and CH4 yields of 616 and 351 µmolg−1, respectively, and a selectivity of 89%. Both the effective interfacial charge transfer and the highly porous structure of the material influenced the separation and transfer of photogenerated charge carriers. This study is expected to provide useful information for engineering heterojunctions with morphology-controlled photocatalysts and investigating their charge transfer dynamics.

A fast numerical method for calculating SPND space charge effect at steady state

To address the issue of low efficiency and long computation times in calculating the space charge effect in Self-Powered Neutron Detectors (SPNDs), we developed a fast and efficient numerical method to calculate the steady-state electric fields in SPND insulators. Previous calculations have shown that even when the electric field in the SPND insulator reaches 1 GV/m, its effect on electron transport is negligible. Therefore, we assume that the electric field has a negligible effect on electron transport. Based on this assumption, we developed a one-step numerical method for calculating the steady-state electric field in the insulator. This fast method is based on the charge conservation equation in equilibrium, thus requiring only a single charge deposition result without an electric field to obtain the distribution of the electric field under steady-state conditions. We validated our method by comparing it with precise iterative calculation results and experiments. The computational results indicate that, for three typical experimental scenarios, the fast method only takes up to one percent, or even less, of the time required by the iterative method. At the same time, the Mean Relative Error (MRE) in the electric field distribution between the fast method and iterative calculations are 1.48%, 0.31%, and 5.12%, respectively; whereas the relative errors in sensitivity calculations based on the electric field compared to iterative calculations are all less than 2%. Therefore, the fast method can significantly reduce computation time and ensure sufficient accuracy of steady state electric field distribution when the electric field is less than 1 GV/m. The introduction of this method has made it possible to conduct space charge effect assessments and precise sensitivity calculations for the placement of detectors throughout the entire reactor core.

Exact solutions for thermally induced electromechanical fields of PN junctions in centrosymmetric semiconductors

PN junctions play important roles in semiconductor devices. Flexoelectricity, an electromechanical coupling between strain gradient and electric polarization, has non-negligible contributions in nano-devices. The thermoflexoelectric effect is a phenomenon in which temperature gradients generate inhomogeneous strains and further induce flexoelectric polarizations. Therefore, temperature gradients can affect carrier transport in PN junctions through the thermoflexoelectric effect. In this paper, a one-dimensional model of the PN junction under a uniform temperature change is established. Exact solutions for the electromechanical fields in the PN junction are obtained for the first time. The effects of the temperature gradient, doping level, and flexoelectric coefficient on the electromechanical behaviors of the PN junction are numerically analyzed. The results indicate that carrier concentrations in the p and n regions are sensitive to temperature gradients because of the screening effect of the mobile charge on the flexoelectric polarization induced by the temperature gradient. Meanwhile, the flexoelectric field and the initial built-in electric field in the depletion region jointly determine the magnitude of the potential barrier, and thus, the temperature-gradient-induced flexoelectric field can tune the switching characteristics of the PN junction. This study provides a theoretical basis for the tuning of the electromechanical behavior of the PN junction by thermally induced flexoelectric fields.

Multicomponent and Surface Charge Effects on PFOS Sorption and Transport in Goethite-Coated Porous Media under Variable Hydrochemical Conditions.

Perfluorooctanesulfonate (PFOS), a toxic anionic perfluorinated surfactant, exhibits variable electrostatic adsorption mechanisms on charge-regulated minerals depending on solution hydrochemistry. This work explores the interplay of multicomponent interactions and surface charge effects on PFOS adsorption to goethite surfaces under flow-through conditions. We conducted a series of column experiments in saturated goethite-coated porous media subjected to dynamic hydrochemical conditions triggered by step changes in the electrolyte concentration of the injected solutions. Measurements of pH and PFOS breakthrough curves at the outlet allowed tracking the propagation of multicomponent reactive fronts. We performed process-based reactive transport simulations incorporating a mechanistic network of surface complexation reactions to quantitatively interpret the geochemical processes. The experimental and modeling outcomes reveal that the coupled spatio-temporal evolution of pH and electrolyte fronts, driven by the electrostatic properties of the mineral, exerts a key control on PFOS mobility by determining its adsorption and speciation reactions on goethite surfaces. These results illuminate the important influence of multicomponent transport processes and surface charge effects on PFOS mobility, emphasizing the need for mechanistic adsorption models in reactive transport simulations of ionizable PFAS compounds to determine their environmental fate and to perform accurate risk assessment.

2D Metal Enabled Weak Fermi Level Pinning Effect and Tunable Charge Injection in Contacts with Inorganic 2D Perovskites.

Tow-dimensional (2D) perovskites have invoked extensive interest because of their good stability and intriguing optoelectronic properties. However, in practical applications, the hampered carrier transportation imposed by the vertical array of large dielectric organic cations and the generally seen Fermi level pinning (FLP) effect in conventional metal-2D semiconductors need to be solved urgently. Sb3+/Bi3+-based inorganic lead-free 2D Cs3(M3+)2X9 perovskites (M = Sb3+, Bi3+; X = Cl-, Br-, I-) are promising candidates to replace the toxic 2D hLHP. The contact properties of Cs3Sb2Cl9 with 2D metals are studied in this work to achieve tunable Schottky barrier heights (SBH). Density functional theory calculations reveal a weak FLP factor of 0.91 in the studied junctions, which is beneficial for improving the carrier injection efficiency through electrode design. Calculations of tunneling properties indicate that a Cd3C2 electrode tends to achieve low SBH and high tunneling probability, while a VS2 (H) electrode tends to realize high SBH and low tunneling probability, suggesting that diverse applications of Cs3Sb2Cl9 can be achieved through electrode engineering.

Enhanced photocatalytic activity of green synthesized zinc oxide nanoparticles using low-cost plant extracts

Developing stable and highly efficient metal oxide photocatalysts remains a significant challenge in managing organic pollutants. In this study, zinc oxide nanoparticles (ZnO NPs) were successfully synthesized using various plant extracts, pomegranate (P.M), beetroot roots (B.S), and seder, along with a chemical process. The produced ZnO NPs were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), ultraviolet–visible spectroscopy (UV–Vis), Field Emission Scanning Electron Microscope (FESEM), High-Resolution Transmission Electron Microscopy (HRTEM), and Surface Area. For all prepared samples, the results indicated that the composition of the plant extract affects several characteristics of the produced particles, such as their photocatalytic properties, energy bandgap (Eg), particle size, and the ratio of the two intensity (0 0 2) and (1 0 0) crystalline planes. The particle size of the produced NPs varies between 20 and 30 nm. To examine NPs' photocatalytic activity in the presence of UV light, Methyl Orange (MO) was utilized. The Eg of ZnO synthesized by the chemical method was 3.16 e. V, whereas it was 2.84, 2.63, and 2.59 for P.M, Seder, and B.S extracts, respectively. The most effective ZnO NPs, synthesized using Beetroots, exhibited a degradation efficiency of 87 ± 0.5% with a kinetic rate constant of 0.007 min−1. The ratio of the two intensity (0 0 2) and (1 0 0) crystalline planes was also examined to determine a specific orientation in (0 0 2) that is linked to the production of oxygen vacancies in ZnO, which enhances their photocatalytic efficiency. Furthermore, the increase in photocatalytic effectiveness can be attributed to the improved light absorption by the inter-band gap states and effective charge transfer.

Nonlinear change of ion-induced secondary electron emission in the κ-Al2O3 surface charging from first-principle modelling

Secondary electron emission (SEE) induced by the positive ion is an essential physical process to influence the dynamics of gas discharge which relies on the specific surface material. Surface charging has a significant impact on the material properties, thereby affecting the SEE in the plasma-surface interactions. However, it does not attract enough attention in the previous studies. In this paper, SEE dependent on the charged surface of specific materials is described with the computational method combining a density functional theory (DFT) model from the first-principle theory and the theory of Auger neutralization. The effect of κ-Al2O3 surface charge, as an example, on the ion-induced secondary electron emission coefficient (SEEC) is investigated by analyzing the defect energy level and band structure on the charged surface. Simulation results indicate that, with the surface charge from negative to positive, the SEEC of a part of low ionization energy ions (such as E i = 12.6 eV) increases first and then decreases, exhibiting a nonlinear changing trend. This is quite different from the monotonic decreasing tendency observed in the previous model which simplifies the electronic structure. This irregular increase of the SEEC can be attributed to the lower escaped probability of orbital energy. The results further illustrate that the excessive charge could cause the bottom of the conduction band close to the valence band, thus leading to the decrease of the orbital energy occupied by the excited electrons. The nonlinear change of SEEC demonstrates a more realistic situation of how the electronic structure of material surface influences the SEE process. This work provides an accurate method of calculating SEEC from specific materials, which is urgent in widespread physical scenarios sensitive to surface materials, such as increasingly growing practical applications concerning plasma-surface interactions.

The zinc absorption of the novel peptide-Zn complex in Caco-2 cells: effects of soybean peptides charge and hydrophobicity.

The supplemental effect of zinc depends not only on adequate intake, but also on how efficiently it is absorbed in the small intestine. In the present study, weak hydrophobic peptides (WHP), strong hydrophobic peptides (SHP), positively charged peptides (PCP) and negatively charged peptides (NCP) were isolated from soybean peptides (SP). The peptide-Zn complexes (PCP-Zn, NCP-Zn, WHP-Zn, SHP-Zn and SP-Zn) were prepared to compare their promotion zinc absorption capacity in the Caco-2 cells monolayers model. We found that the carboxyl, carbonyl and amino groups in peptide were the primary binding sites of Zn. Compared with zinc sulfate, the peptide-Zn complexes with different charge and hydrophobic peptides could improve zinc solubility at different pH. NCP-Zn had a lower Zn-binding capacity but a higher zinc absorption capacity compared to that of PCP-Zn in Caco-2 cells. In addition, the capacity of PCP-Zn to promote zinc absorption was lower than the control group (SP-Zn). There were no significant differences in transport rates, retention rates and uptake rates of WHP-Zn, SHP-Zn and SP-Zn. NCP-Zn could improve the activity of Zn-related enzymes, and the expression levels of PepT1 and ZnT1 were higher than other peptide-Zn complexes. The promotion zinc absorption capacity of peptide-Zn complexes was not completely dependent on the Zn-binding capacity, but also depended on the charge and hydrophobicity of peptides. © 2024 Society of Chemical Industry.

Coacervation in Slow Motion: Kinetics of Complex Micelle Formation Induced by the Hydrolysis of an Antibiotic Prodrug.

Colistin methanesulfonate (CMS) is the less-toxic prodrug of highly nephrotoxic colistin. To develop and understand highly necessary new antibiotic formulations, the hydrolysis of CMS to colistin must be better understood. Herein, with the addition of poly(ethylene oxide)-b-poly(methacrylic acid) (PEO-b-PMAA) to CMS, we show that we can follow the hydrolysis kinetics, employing small-angle X-ray scattering (SAXS) through complex coacervation. During this hydrolysis, hydroxy methanesulfonate (HMS) groups from CMS are cleaved, while the newly formed cationic amino groups complex with the anionic charge from the PMAA block. As the hydrolysis of HMS groups is slow, we can follow the complex coacervation process by the gradual formation of complex micelles containing activated antibiotics. Combining mass spectrometry (MS) with SAXS, we quantify the hydrolysis as a function of pH. Upon modeling the kinetic pathways, we found that complexation only happens after complete hydrolysis into colistin and that the process is accelerated under acidic conditions. At pH = 5.0, effective charge switching was identified as the slowest step in the CMS conversion, constituting the rate-limiting step in colistin formation.

Electron Beam Interaction with Carbon Nanotubes in Scanning Electron Microscope: Mechanisms and Applications

AbstractA comprehensive understanding of the interaction between electron beams and carbon nanotubes (CNTs) in scanning electron microscope (SEM) can be challenging due to the complex surface charging behavior and various nanostructures formed by CNTs. Herein, an overview of the challenges and potential solutions are provided for achieving high‐resolution imaging of nanomaterials, such as CNTs, in SEM systems. First, imaging mechanisms of CNTs on conducting, insulating, and hybrid substrates are summarized, with morphology, material type, and charging effect covered. Second, measuring the conductivity, bandgap, and diameter of a CNT by SEM method is introduced. Finally, the utilization of super‐aligned CNT (SACNT) films for observing insulators and vertically aligned CNT arrays (VACNTAs) as electron blackbodies are discussed separately. New techniques for imaging and characterizing nanostructures will ultimately lead to the advancement of CNT‐based technologies.

Effect of Fluorine and Copper Ions on Liquid‐Solid Triboelectric Nanogenerator

AbstractLiquid‐solid triboelectric nanogenerator (LS‐TENG) harvests energy efficiently while eliminating wear issues associated with solid‐solid TENG. However, the effect of ions or charges in the liquid on output performance needs further examination. In this work, the impact of fluorine and copper ions introduced through deionized water with sodium fluoride (DI‐NaF) and deionized water with copper sulfate (DI‐CuSO4) solution on the output voltage, charge and current of a tubular LS‐TENG with polytetrafluoroethylene (PTFE) and Nylon as solid materials is examined. The results indicate that fluorine and copper ions have opposite effects on PTFE and Nylon LS‐TENG's output. The fluorine (F−) ions enhance the triboelectric effect and charge transfer in Nylon LS‐TENG, increasing output, while they hinder the charge transfer process in PTFE LS‐TENG, consequently decreasing its output. Conversely, the copper (Cu2+) ions have a positive effect on the output of PTFE LS‐TENG and a detrimental effect on Nylon LS‐TENG's output. Moreover, the results indicate that LS TENG's output performance depends on the charges of solid and liquid triboelectric materials. Thus, this study provides insights into material‐ion interaction in LS‐TENG and underscores the importance of triboelectric material selection for optimizing output performance.

Recent Functionalized Strategies of Metal-Organic Frameworks for Anode Protection of Aqueous Zinc-Ion Battery.

The inherent benefits of aqueous Zn-ion batteries (ZIBs), such as environmental friendliness, affordability, and high theoretical capacity, render them promising candidates for energy storage systems. Nevertheless, the Zn anodes of ZIBs encounter severe challenges, including dendrite formation, hydrogen evolution reaction, corrosion, and surface passivation. These would result in the infeasibility of ZIBs in practical situations. To this end, artificial interfaces with functionalized materials are crafted to protect the Zn anode. They have the capability to modulate the zinc ion flux in proximity to the electrode surface and shield it from aqueous electrolytes by leveraging either size effects or charge effects. Considering metal-organic frameworks (MOFs) with tunable pore size, chemical composition, and stable framework structures, they have emerged as effective materials for building artificial interfaces, prolonging the lifespan, and improving the unitization of Zn anode. In this review, the contributions of MOFs for protecting Zn anode, which mainly involves facilitating homogeneous nucleation, manipulating selective deposition, regulating ion and charge flux, accelerating Zn desolvation, and shielding against free water and anions are comprehensively summarized. Importantly, the future research trajectories of MOFs for the protection of the Zn anode are underscored, which may propose new perspectives on the practical Zn anode and endow the MOFs with high-value applications.

Ultrasmall copper-metal organic framework (Cu-MOF) quantum dots decorated on waste derived biochar for enhanced removal of emerging contaminants: Synergistic effect and mechanistic insight

This study proposes a novel one-pot hydrothermal impregnation strategy for surface decoration of waste derived pisum sativum biochar with zero‒dimensional Cu‒MOF Quantum dots (PBC‒HK), with an average particle size of 5.67 nm, for synergistic removal of an emerging sulfur containing drug pantoprazole (PTZ) and Basic Blue 26 (VB) dye within 80 min and 50 min of visible-light exposure, respectively. The designed Integrated Photocatalytic Adsorbent (IPA) presented an enhanced PTZ removal efficiency of 95.23% with a catalyst loading of 0.24 g/L and initial PTZ conc. 30 mg/L at pH 7, within 80 min via synergistic adsorption and photodegradation under visible-light exposure. While, on the other hand, 96.31% VB removal efficiency was obtained in 50 min with a catalyst dosage of 0.20 g/L, initial VB conc. 60 mg/L at pH 7 under similar irradiation conditions. An in-depth analysis of the synergistic adsorption and photocatalysis mechanism resulting in the shortened time for the removal of contaminants in the synergistic integrated model has been performed by outlining the various advantageous attributes of this strategy. The first-order degradation rate constant for PTZ was found to be 0.04846 min−1 and 0.04370 min−1 for PTZ and VB, respectively. Adsorption of contaminant molecules on the biochar (PS‒BC) surface can facilitate photodegradation by accelerating the kinetics, and photodegradation promotes regeneration of adsorption sites, contributing to an overall reduction in operation time for removal of contaminants. Besides enhancing the adsorption of targeted pollutants, the carbon matrix of IPAs serves as a surface for adsorption of intermediates of degradation, thereby minimizing the risk of secondary pollution. The photogenerated holes present in the VB is responsible for the generation of •OH radicals. While, the photogenerated electrons present in the CB are captured by Cu2+ of the MOF metal center, reducing it to Cu+, which is subsequently oxidized to produce additional •OH species in the aqueous medium. This process leads to effective charge separation of the photogenerated charge carriers and minimizes the probability of charge recombination as evident from photoluminescence (PL) analysis. Meanwhile, PL studies, EPR and radical trapping experiments indicate the predominant role of •OH radicals in the removal mechanism of PTZ and VB. The investigation of the degradation reaction intermediates was confirmed by HR‒LCMS, on the basis of which the plausible degradation pathway was elucidated in detail. Moreover, effects of pH, inorganic salts, other organic compounds and humic acid concentration have been investigated in detail. The environmental impact of the proposed method was comprehensively evaluated by ICP-OES analysis and TOC and COD removal studies. Furthermore, the economic feasibility and the cost-effectiveness of the catalyst was assessed to address the potential for large scale commercialization. Notably, this research not only demonstrates a rational design strategy for the utilization of solid waste into treasure via the fabrication of IPAs based on MOF Quantum dots (QDs) and waste-derived biochar, but also provides a practical solution for real wastewater treatment systems for broader industrial applications.

Tailoring single-ion magnet properties of coordination polymer C11H18DyN3O9 (Dy-CP) using the radial effective charge model (RECM) and superposition model (SPM).

We investigate Dy-based coordination polymer C11H18DyN3O9 (Dy-CP) exhibiting single-ion magnet (SIM) properties, e.g., quantum tunnelling of magnetization (QTM), magnetic anisotropy, magnetic relaxation, and effective energy barrier (Ueff). To elucidate the underlying mechanisms, crystal field parameters (CFPs) for Dy3+ ions were modelled using the radial effective charge model (RECM) and superposition model (SPM), and the computational packages SIMPRE and SPECTRE. The modelled CFPs enable the prediction of the energy levels and associated wave functions, which successfully explain the field-induced Dy-CP SIM properties. The so-calculated magnetic susceptibility and isothermal magnetization match the experimental data reasonably well. The smaller energy separations of the first (Δ0-1 ∼ 31 cm-1) and the second (Δ0-2 = 74 cm-1) excited Kramers doublets suggest small Ueff = 65 cm-1 for Dy-CP. The magnetic moments of Dy3+ ions exhibit an easy-axis type magnetic anisotropy in the ground state, but change orientation in the excited states due to mixing of states from different Kramers doublets. Low-symmetry CF components play a crucial role in connecting different |±MJ〉 states within the ground multiplet, resulting in QTM and magnetic relaxation to the ground state occurring via the excited states. The RECM and SPM calculated CFP sets are standardized employing the 3DD package to enable meaningful comparison and assessing their mutual equivalence. The results demonstrate the correlation between structural and electronic features of the molecule and site symmetry and distortion of the local coordination polyhedra with SIM properties, offering insights for rational design of new SIMs. The importance of considering low-symmetry aspects in CFP modelling for accurate predictions of magnetic properties is highlighted. This study provides deeper understanding of field-induced behaviour in rare-earth-based SIMs and approaches for rationalization of experimentally measured SIMs' properties.

Hypersensitivity of the vimentin cytoskeleton to net-charge states and Coulomb repulsion.

As with most intermediate filament systems, the hierarchical self-assembly of vimentin into nonpolar filaments requires no nucleators or energy input. Utilizing a set of live-cell, single-molecule, and super-resolution microscopy tools, here we show that in mammalian cells, the assembly and disassembly of the vimentin cytoskeleton is highly sensitive to the protein net charge state. Starting with the intriguing observation that the vimentin cytoskeleton fully disassembles under hypotonic stress yet reassembles within seconds upon osmotic pressure recovery, we pinpoint ionic strength as its underlying driving factor. Further modulating the pH and expressing differently charged constructs, we converge on a model in which the vimentin cytoskeleton is destabilized by Coulomb repulsion when its mass-accumulated negative charges (-18 per vimentin protein) along the filament are less screened or otherwise intensified, and stabilized when the charges are better screened or otherwise reduced. Generalizing this model to other intermediate filaments, we further show that whereas the negatively charged GFAP cytoskeleton is similarly subject to fast disassembly under hypotonic stress, the cytokeratin, as a copolymer of negatively and positively charged subunits, does not exhibit this behavior. Thus, in cells containing both vimentin and keratin cytoskeletons, hypotonic stress disassembles the former but not the latter. Together, our results both provide new handles for modulating cell behavior and call for new attention to the effects of net charges in intracellular protein interactions.

Probing the Effects of Size and Charge on the Monohydration and Dihydration of SiF5- and SiF62- via Comparisons with BF4- and PF6.

This study systematically examines the interactions of the trigonal bipyramidal silicon pentafluoride and octahedral silicon hexafluoride anions with either one or two water molecules, (SiF5-(H2O)n and SiF62-(H2O)n, respectively, where n = 1, 2). Full geometry optimizations and subsequent harmonic vibrational frequency computations are performed using the CCSD(T) ab initio method with a triple-ζ correlation consistent basis set augmented with diffuse functions on all non-hydrogen atoms (cc-pVTZ for H and aug-cc-pVTZ for Si, O, and F; denoted as haTZ). Two monohydrate and six dihydrate minima have been identified for the SiF5-(H2O)n systems, whereas one monohydrate and five dihydrate minima have been identified for the SiF62-(H2O)n systems. Both monohydrated anions have a minimum in which the water molecule adopts a symmetric double ionic hydrogen bond (DIHB) motif with C2v symmetry. However, a second unique monohydrate minimum has been identified for SiF5- in which the water molecule adopts an asymmetric DIHB motif along the edge of the trigonal bipyramidal anion between one axial and one equatorial F atom. This Cs structure is more than 2 kcal mol-1 lower in energy than the C2v local minimum at the CCSD(T)/haTZ level of theory. While the interactions between the solvent and ionic solute are quite strong for the monohydrated anions (electronic dissociation energies of ≈12 and ≈24 kcal mol-1 for the SiF5-(H2O)1 and SiF62-(H2O)1 global minima, respectively), these values are nearly perfectly doubled for the dihydrates, with the lowest-energy SiF5-(H2O)2 and SiF62-(H2O)2 minima exhibiting dissociation energies of ≈24 and ≈47 kcal mol-1, respectively. Structures that form hydrogen bonds between the solvating water molecules also exhibit the largest shifts in the harmonic OH stretching frequencies for the waters of hydration. These shifts can exceed -100 cm-1 for the SiF5-(H2O)2 minimum and -300 cm-1 for the SiF62-(H2O)2 minimum relative to an isolated H2O molecule at the CCSD(T)/haTZ level of theory. This work also corrects the OH stretching frequency shifts for two dihydrate minima of PF6- that were previously erroneously reported ( J. Phys. Chem. A 2020, 124, 8744-8752, DOI: 10.1021/acs.jpca.0c06466).

Four-gluon vertex in collinear kinematics

To date, the four-gluon vertex is the least explored component of the QCD Lagrangian, mainly due to the vast proliferation of Lorentz and color structures required for its description. In this work we present a nonperturbative study of this vertex, based on the one-loop dressed Schwinger–Dyson equation obtained from the 4PI effective action. A vast simplification is brought about by resorting to “collinear” kinematics, where all momenta are parallel to each other, and by appealing to the charge conjugation symmetry in order to eliminate certain color structures. Out of the fifteen form factors that comprise the transversely-projected version of this vertex, two are singled out and studied in detail; the one associated with the classical tensorial structure is moderately suppressed in the infrared regime, while the other diverges logarithmically at the origin. Quite interestingly, both form factors display the property known as “planar degeneracy” at a rather high level of accuracy. With these results we construct an effective charge that quantifies the strength of the four-gluon interaction, and compare it with other vertex-derived charges from the gauge sector of QCD.

Four-gluon vertex in collinear kinematics

To date, the four-gluon vertex is the least explored component of the QCD Lagrangian, mainly due to the vast proliferation of Lorentz and color structures required for its description. In this work we present a nonperturbative study of this vertex, based on the one-loop dressed Schwinger–Dyson equation obtained from the 4PI effective action. A vast simplification is brought about by resorting to “collinear” kinematics, where all momenta are parallel to each other, and by appealing to the charge conjugation symmetry in order to eliminate certain color structures. Out of the fifteen form factors that comprise the transversely-projected version of this vertex, two are singled out and studied in detail; the one associated with the classical tensorial structure is moderately suppressed in the infrared regime, while the other diverges logarithmically at the origin. Quite interestingly, both form factors display the property known as “planar degeneracy” at a rather high level of accuracy. With these results we construct an effective charge that quantifies the strength of the four-gluon interaction, and compare it with other vertex-derived charges from the gauge sector of QCD.

Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: A DFT approach

The non-fullerene acceptor (NFA) chromophores have sparked scientific and economic interest, due to their rapid advancements in power conversion efficiencies. Therefore, a series of new chlorothiazole based compounds (STM1-STM6) with A1–π–A2–π–A1 configuration was designed using reference chromophore (STMR). Structural modifications were made via incorporating selenophene and extended acceptor units, to enhance photovoltaic response in the designed materials. Density functional theory/time dependent-density functional theory (DFT/TD-DFT) calculations were executed at M06/6-311G (d,p) level to investigate key electronic and photovoltaic properties of STM1-STM6. So, various analyses such as UV–Visible, frontier molecular orbitals (FMOs), transition density matrix (TDM), density of states (DOS), open circuit voltage (Voc) and binding energy (Eb) were conducted to comprehend the photovoltaic properties. The designing in structural aspects with terminal acceptors and π-linker induced a reduction in energy gaps (ΔE = 2.078–2.237 eV) with an enhancement in the bathochromic shift (λmax = 744.650–798.250 nm in chloroform) than reference compound. A higher exciton dissociation rate was observed in all the compounds due to lower binding energy values (Eb = 0.525–0.572 eV). Additionally, TDM and DOS findings further endorsed the effective charge delocalization from HOMO to LUMO. Among all the examined compounds, STM3 exhibited the smallest band gap (2.078 eV), highest absorption maxima (798.250 nm), and the lowest exciton binding energy (0.525 eV), indicating significant electronic properties. Moreover, Voc analysis was conducted with respect to HOMOPBDBT-LUMOacceptor for all the designed chromophores; consequently, STM2 demonstrated a substantial Voc value of 1.647 V. Similarly, electron hole analysis was also conducted and significant electron and hole density was observed in all the investigated compounds, especially in STM2. The entitled compounds with photovoltaic potential would be considered as promising materials for the development of solar energy devices.

THz Wave Power Enhancement Using a Microstrip Line-Based Combiner Integrated with Arrayed UTC-PDs

Advancements in semiconductor devices, such as Uni-travelling-carrier photodiodes (UTC-PDs), have played a significant role in the development of Terahertz communication technology. However, the persistent challenge is the limited output power from a single UTC-PD required for practical transmission distances. To enhance the output power, we propose and demonstrate a novel Terahertz wave power combining technique using a photomixer device comprising two arrayed UTC-PDs monolithically integrated with a microstrip line-based 2 × 1 Wilkinson power combiner and a patch antenna on a Silicon Carbide (SiC) substrate at 300 GHz. When the two UTC-PDs are activated at photocurrents of 8 mA and 10 mA, the device exhibits a 7.3 dB increase in power relative to the power obtained when only the 8 mA UTC-PD is activated, and a 4.4 dB increase in power relative to the power obtained with the 10 mA UTC-PD. This implies that power can be enhanced by a factor of N2 if the photocurrent is multiplied by N. Additionally, we demonstrate that the UTC-PD output saturation depends on the space charge effect, which modulates the electric field in the depletion region and results from critical charge density of about 80 kA/cm2 for the device in this work.