Energy Levels Research Articles

Insulin resistance, clinical presentation and resistance to selective serotonin and noradrenaline reuptake inhibitors in major depressive disorder.

The understanding of mechanisms underlying non-response to antidepressants is limited. The latest data highlights the role of insulin resistance (IR) in major depressive disorder (MDD) pathophysiology, presentation, and treatment efficacy. This work aimed to assess IR in MDD and explore the relationships between IR, MDD presentation and non-response to selective serotonin and noradrenaline reuptake inhibitors (SNRI). 67 MDD individuals: 36 responsive (MDD T[+]), 31 non-responsive (MDD T[-]) to SNRI and 30 healthy controls were recruited. The treatment response criteria were: Clinical Global Impression Scale-Improvement score of 1 or 2 after ≥ 8 weeks of treatment. Participants were assessed by physician and self-report tools measuring depression, anhedonia, anxiety, bipolarity, sleep quality. Blood samples were collected to assess fasting glucose and insulin levels and calculate HOMA-IR (homeostasis model assessment of insulin resistance). MDD T[-] vs. MDD T[+] had significantly higher body mass index, insulin levels, and HOMA-IR. MDD T[-] presented higher levels of depressed mood, appetite/weight changes, loss of interest, energy, overall depressive symptoms, and sleep impairment; some evaluations suggested higher anhedonia and anxiety in MDD T[-] vs. MDD T[+]. Insulin and IR were weakly but significantly correlated with the severity of psychomotor symptoms, energy level, thoughts of death/suicide, self-criticism, appetite/weight, depressed mood symptoms, sleep problems. IR was weakly but significantly correlated with anhedonia. IR appears to be linked to depressive symptoms characteristic of the "metabolic" MDD subtype, such as psychomotor changes, energy level, anhedonia, sleep problems, appetite/weight changes, state and trait anxiety, sleep quality, and non-response to SNRI.

Davidson basis in the shell model for 2p, 2h, and pn nuclei

In this study, we replace the widely used harmonic oscillator basis with the Davidson basis for the shell model computation. The new foundation was introduced and its application to the shell model computation was explained. A detailed discussion is given on the method of calculation and utilization. Then, three cases two-particle, 18O, and two-hole, 38Ar, and proton-neutron nuclei, 6Li, and 18F, that illustrate various scenarios are examined. In these two scenarios, both Davidson bases and harmonic oscillator are used to replicate energy levels and a few electric transition probabilities. We assess each case’s accuracy by comparing the theoretical predictions with the experimental data.

Multivariate signal-to-noise ratio as a metric for characterizing spectral computed tomography

Objective. With the introduction of spectral CT techniques into the clinic, the imaging capacities of CT were expanded to multiple energy levels. Due to a variety of factors, the acquired signal in spectral CT datasets is shared between these images. Conventional image quality metrics assume independence between images which is not preserved within spectral CT datasets, limiting their utility for characterizing energy selective images. The purpose of this work was to develop a metrology to characterize energy selective images by incorporating the shared information between images within a spectral CT dataset. Approach. The signal-to-noise ratio (SNR) was extended into a multivariate space where each image within a spectral CT dataset was treated as a separate information channel. The general definition was applied to the specific case of contrast to define a multivariate contrast-to-noise ratio (CNR). The matrix contained two types of terms: a conventional CNR term which characterized image quality within each image in the spectral CT dataset and covariance weighted CNR (Covar-CNR) which characterized the contrast in each image relative to the covariance between images. Experimental data from an investigational photon-counting CT scanner was used to demonstrate the insight of this metrology. A cylindrical water phantom containing vials of iodine and gadolinium (2, 4, and 8 mg ml−1) was imaged under conditions of variable tube current, tube voltage, and energy threshold. Two image series (threshold and bin images) containing two images each were defined based upon the contribution of photons to reconstructed images. Analysis of variance (ANOVA) was calculated between CNR terms and image acquisition variables. A multivariate regression was then fitted to experimental data. Main Results. Image type had a major difference on how Covar-CNR values were distributed. Bin images had a slightly higher mean and wider standard deviation (Covar-CNRlo: 3.38 ±17.25, Covar-CNRhi: 5.77 ± 30.64) compared to threshold images (Covar-CNRlo: 2.08 ±1.89, Covar-CNRhi: 3.45 ± 2.49) across all conditions. ANOVA found that each acquisition variable had a significant relationship with both Covar-CNR terms. The multivariate regression model suggested that material concentration had the largest impact on all CNR terms. Signficance. In this work, we described a theoretical framework to extend the SNR to a multivariate form that is able to characterize images independently and also provide insight regarding the relationship between images. Experimental data was used to demonstrate the insight that this metrology provides about image formation factors in spectral CT.

Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation.

This study explores the impact of deformation on the electrical and optical characteristics of monolayer cadmium telluride (MoTe2) with vacancies, using the foundational principles of density functional theory. It was discovered that both strain and imperfections alter the electrical characteristics of monolayer MoTe2. Under VTe-MoTe2, a direct-to-indirect band-gap transition occurs. In DTe-MoTe2, the band-gap value reduces dramatically, the conduction band changes downward, and the carrier concentration rises. The DVTe-induced band gap state is closer to the Fermi energy level than the VTe-induced band gap state. In this paper, DTe-MoTe2 is chosen for tensile deformation. The results show that the band-gap value tends to decrease by increasing tensile deformation. When the stretching value reaches 10%, the lower bound of the conduction band and the top of the valence band overlap, and the system is converted from a semiconductor to a metal. Considering the density of states, the missing state MoTe2 is mainly contributed by the participation of Te-s, Te-p, and Mo-d orbitals. In terms of optical qualities, the absorption and reflection peaks are red-shifted and blue-shifted, respectively. It is hoped that these effects on the optoelectronic properties will be widely applied. In this study, we utilize the generalized gradient approximation plane-wave pseudopotential method, incorporating Perdew-Burke Ernzerhof (PBE) generalized functions and following the fundamental principles of the density functional theory framework. A 3 × 3 × 1 supercell was constructed as an undoped model based on a MoTe2 monolayer, which consists of 9 Mo atoms and 18 Te atoms. The vacuum flat plate was set to 15Å along the z-direction to avoid interactions between the monolayers. For electronic structure calculations, the energy cutoff was set to 450eV. Each model's computational process and structural optimization were carried out using the Monkhorst-Pack specialized K-point sampling approach. Crystal optimization computations used a 3 × 3 × 1 Monkhorst-Pack K-point grid for molybdenum ditelluride monolayers and a 9 × 9 × 1K-point grid for electronic system analysis, analyzing state density and optical characteristics, respectively. For the structural optimization, the convergence requirements for maximum force, maximum atom displacement, maximum stress, and energy change were defined at 0.03eV/Å, 0.001Å, 0.05 Gpa, and 1.0 × 10-5eV/atom, respectively.

Functionalized Thienopyrazines on NiOx Film as Self-Assembled Monolayer for Efficient Tin-Perovskite Solar Cells Using a Two-Step Method.

Three functionalized thienopyrazines (TPs), TP-MN (1), TP-CA (2), and TPT-MN (3) were designed and synthesized as self-assembled monolayers (SAMs) deposited on the NiOx film for tin-perovskite solar cells (TPSCs). Thermal, optical, electrochemical, morphological, crystallinity, hole mobility, and charge recombination properties, as well as DFT-derived energy levels with electrostatic surface potential mapping of these SAMs, have been thoroughly investigated and discussed. The structure of the TP-MN (1) single crystal was successfully grown and analyzed to support the uniform SAM produced on the ITO/NiOx substrate. When we used NiOx as HTM in TPSC, the device showed poor performance. To improve the efficiency of TPSC, we utilized a combination of new organic SAMs with NiOx HTM, theTPSC device exhibited the highest PCE of 7.7% for TP-MN (1).Hence, the designed NiOx/TP-MN (1) acts as a new model system for the development of efficient SAM-based TPSC. To the best of our knowledge, the combination of organic SAMs with anchoring CN/CN or CN/COOH groups, and NiOx HTM for TPSC has never been reported elsewhere. The TPSC device based on the NiOx/TP-MN bilayer exhibits great enduring stability for performance, retaining ~80% of its original value for shelf storage over 4000h.

Molecular self-assembled helix peptide nanotubes based on some amino acid molecules and their dipeptides: molecular modeling studies.

The paper considers the features of the structure and dipole moments of several amino acids and their dipeptides which play an important role in the formation of the peptide nanotubes based on them. The influence of the features of their chirality (left L and right D) and the alpha-helix conformations of amino acids are taken into account. In particular, amino acids with aromatic rings, such as phenylalanine (Phe/F), and branched-chain amino acids (BCAAs)-leucine (Leu/L) and isoleucine (Ile/I)-as well as corresponding dipeptides (diphenylalanine (FF), dileucine (LL), and diisoleucine (II)) are considered. The main features and properties of these dipeptide structures and peptide nanotubes (PNTs), based on them, are investigated using computational molecular modeling and quantum-chemical semi-empirical calculations. Their polar, piezoelectric, and photoelectronic properties and features are studied in detail. The results of calculations of dipole moments and polarization, as well as piezoelectric coefficients and band gap width, for different types of helical peptide nanotubes are presented. The calculated values of the chirality indices of various nanotubes are given, depending on the chirality of the initial dipeptides-the results obtained are consistent with the law of changes in the type of chirality as the hierarchy of molecular structures becomes more complex. The influence of water molecules in the internal cavity of nanotubes on their physical properties is estimated. A comparison of the results of these calculations by various computational methods with the available experimental data is presented and discussed. The main tool for molecular modeling of all studied nanostructures in this work was the HyperChem 8.01 software package. The main approach used here is the Hartree-Fock (HF) self-consistent field (SCF) with various quantum-chemical semi-empirical methods (AM1, PM3, RM1) in the restricted Hartree-Fock (RHF) and in the unrestricted Hartree-Fock (UHF) approximations. Optimization of molecular systems and the search for their optimal geometry is carried out in this work using the Polak-Ribeire algorithm (conjugate gradient method), which determines the optimized geometry at the point of their minimum total energy. For such optimized structures, dipole moments D and electronic energy levels (such as EHOMO and ELUMO), as well as the band gap Eg = ELUMO - EHOMO, were then calculated. For each optimized molecular structure, the volume was calculated using the QSAR program implemented also in the HyperChem software package.

Se-Elemental Concentration Gradient Regulation for Efficient Sb2(S,Se)3 Solar Cells with High Open-Circuit Voltages.

Antimony selenosulfide (Sb2(S,Se)3), featuring large absorption coefficient, excellent crystal structure stability, benign non-toxic characteristic, outstanding humidity and ultraviolet tolerability, has recently attracted enormous attention and research interest regarding its photoelectric conversion properties. However, the open-circuit voltage (Voc) for Sb2(S,Se)3-based photovoltaic devices is relatively low, especially for the device with a high power conversion efficiency (η). Herein, an innovative Se-elemental concentration gradient regulation strategy has been exploited to produce high-quality Sb2(S,Se)3 films on TiO2/CdS substrates through a thioacetamide(TA)-synergistic dual-sulfur source hydrothermal-processed method. The Se-elemental gradient distribution produces a favorable energy band structure, which suppresses the energy level barriers for hole transport and enhances the driving force for electron transport in Sb2(S,Se)3 film. This facilitates efficient charge transport/separation of photogenerated carriers and boosts significantly the Voc of Sb2(S,Se)3 photovoltaic devices. The champion TA-Sb2(S,Se)3 planar heterojunction (PHJ) solar cell displays an considerable η of 9.28% accompanied by an excitingVoc rising to 0.70 V that is currently the highest among Sb2(S,Se)3-based solar cells with efficiencies exceeding 9.0%. This research is anticipated to contribute to the preparation of high-quality Sb2(S,Se)3 thin film and the achievement of efficient inorganic Sb2(S,Se)3 PHJ photovoltaic device.

Functional Group-driven Competing Mechanism in Electrochemical Reaction and Adsorption/Desorption Processes toward High-capacity Aluminum-Porphyrin Batteries.

Nonaqueous organic aluminum batteries are considered as promising high-safety energy storage devices due to stable ionic liquid electrolytes and Al metals. However, the stability and capacity of organic positive electrodes are limited by their inherent high solubility and low active organic molecules. To address such issues, here porphyrin compounds with rigid molecular structures present stable and reversible capability in electrochemically storing AlCl2+. Comparison between the porphyrin molecules with electron-donating groups (TPP-EDG) and with electron-withdrawing groups (TPP-EWG) suggests that EDG is responsible for increasing both HOMO and LUMO energy levels, resulting in decreased redox potentials. On the other hand, EWG is associated with decreasing both HOMO and LUMO energy levels, leading to promoted redox potentials. EDG and EWG play critical roles in regulating electron density of porphyrin π bond andelectrochemical energy storage kinetics behavior. The competitive mechanism between electrochemical redox reaction and de/adsorption processes suggests that TPP-OCH3 delivers the highest specific capacity ~171.8 mAh g-1, approaching a record in the organic Al batteries.

A comprehensive forecast for cosmological parameter estimation using joint observations of gravitational waves and short γ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\gamma $$\\end{document}-ray bursts

In the third-generation (3G) gravitational-wave (GW) detector era, multi-messenger GW observation for binary neutron star (BNS) merger events can exert great impacts on exploring cosmic expansion history. In this work, we comprehensively explore the potential of 3G GW standard siren observations in cosmological parameter estimations by considering 3G GW detectors and the future short γ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\gamma $$\\end{document}-ray burst (GRB) detector THESEUS-like telescope joint observations. Based on a 10-year observation of different detection strategies, we predict that the numbers of detectable GW-GRB events are 334–674 with the redshifts z<3.5\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$z<3.5$$\\end{document} and the inclination angles ι<15∘\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\iota <15^{\\circ }$$\\end{document}. For the cosmological analysis, we consider the Λ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Lambda $$\\end{document}CDM, wCDM, w0wa\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$w_0w_a$$\\end{document}CDM, and interacting dark energy (IDE) models. We find that GW can tightly constrain the Hubble constant with precision of 0.345–0.065%, but does not perform well in constraining other cosmological parameters. Fortunately, GW detection could effectively break the cosmological parameter degeneracies generated by the mainstream EM observations, CMB + BAO + SN (CBS). When combining mock GW data with CBS data, CBS + GW can tightly constrain the equation of state of dark energy w with a precision of 1.26%, close to the standard of precision cosmology. Meanwhile, the addition of GW to CBS could improve constraints on cosmological parameters by 34.2–94.9%. In conclusion, GW standard siren observations from 3G GW detectors could play a crucial role in helping solve the Hubble tension and probe the fundamental nature of dark energy.

Evaluating Spectral Performance for Quantitative Contrast-Enhanced Breast CT with a GaAs based Photon Counting Detector: A Simulation Approach.

Quantitative contrast-enhanced breastcomputed tomography (CT) has the potential to improve the diagnosis and management of breast cancer. Traditional methods using energy-integrated detectors and dual-exposure images with different incident spectra for material discrimination can increase patient radiation dose and be susceptible to motion artifacts and spectral resolution loss. Photon Counting Detectors (PCDs) offer a promising alternative approach, enabling acquisition of multiple energy levels in a single exposure and potentially better energy resolution. Gallium arsenide (GaAs) is particularly promisingfor breast PCD-CT due to its high quantum efficiency and reduction of fluorescence X-rays escaping the pixel within the breast imaging energy range. In this study, the spectral performance of a GaAs PCD for quantitative iodine contrast-enhanced breast CT was evaluated.&#xD;&#xD;A GaAs detector with a pixel size of 100 μm, a thickness of 500 μm was simulated. Simulations were performed using cylindrical phantoms of varying diameters (10 cm, 12 cm, and 16 cm) with different concentrations and locations of iodine inserts, using incident spectra of 50, 55, and 60 kVp with 2 mm of added aluminum filtration and one exposure level corresponding to a Mean Glandular Doses (MGD) of approximately 10 mGy. We accounted for the effects of beam hardening and energy detector response using TIGRE CT open-source software and the publicly available Photon Counting Toolkit (PcTK). Material-specific images of the breast were produced using both projection and image-based material decomposition methods, and iodine component images were used to estimate iodine intake. Accuracy and precision of the proposed methods forestimating iodine concentration in breast CT images were assessed for different material decomposition methods, incident spectra, and breastphantom thicknesses.&#xD;&#xD;The results showed that both the beam hardening effect and imperfection in the detector response had a significant impact on performance in terms of Root Mean Squared Error (RMSE), precision, and accuracy of estimati.

First-principles study of the effect of oxygen vacancy and iridium doping on formaldehyde adsorption on the La2O3(001) surface.

Formaldehyde adsorption on intrinsic La2O3 surface, four-fold coordinated oxygen vacancy (VO4c), six-fold coordinated oxygen vacancy (VO6c), and iridium-doped La2O3(001) surface was studied by the first-principles method. The results show that formaldehyde adsorption on the Ir-doped La2O3(001) surface with VO6c is the strongest because of the directional movement of electrons caused by the interaction of the Ir-5d orbitals and internal oxygen vacancy, wherein the adsorption energy is 3.23 eV. This model showed a significant increase in adsorption energy, indicating that Ir doping improves the formaldehyde adsorption capacity of the La2O3(001) surface. The energy band analysis shows that iridium doping introduces impurity energy levels into the intrinsic La2O3 energy band, which enhances the interaction between the La2O3(001) surface and formaldehyde molecules. Density of state analysis indicated that the adsorption of formaldehyde molecules on the La2O3(001) surface is mainly due to the interaction between the O-2p, C-2p orbitals of formaldehyde and the Ir-5d orbital of iridium atoms. Furthermore, the existence of VO4c and VO6c defects has no effect on the position and shape of the valence and conduction bands. The effects of oxygen vacancy and iridium doping on the optical properties mainly appeared in the low-energy infrared and visible regions, making the O-2p, C-2p orbitals of formaldehyde and the Ir-5d, O-2p orbitals of the La2O3(001) surface become hybridized near the Fermi level and the electronic transition from the valence band to conduction band more likely to occur. The La2O3 material can be used as an ideal photocatalytic material for formaldehyde degradation.

Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures.

X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core-electron binding energy (CEBE) analysis. We extend the development of real-space pseudopotential methods to calculating 1s, 2s, and 2p3/2 CEBEs of third-row elements (S, P, and Si) within the framework of Kohn-Sham density-functional theory (KS-DFT). The new approach systematically prevents variational collapse and simplifies core-excited orbital selection within dense energy level distributions. However, careful error cancellation analysis is required to achieve accuracy comparable to all-electron methods and experiments. Combined with real-space KS-DFT implementation, this development enables large-scale simulations with both Dirichlet boundary conditions and periodic boundary conditions.

Topological defects on solutions of the non-relativistic equation for extended double ring-shaped potential

In this study, we focus into the non-relativistic wave equation described by the Schrödinger equation, specifically considering angular-dependent potentials within the context of a topological defect background generated by a cosmic string. Our primary goal is to explore quasi-exactly solvable problems by introducing an extended ring-shaped potential. We utilize the Bethe ansatz method to determine the angular solutions, while the radial solutions are obtained using special functions. Our findings demonstrate that the eigenvalue solutions of quantum particles are intricately influenced by the presence of the topological defect of the cosmic string, resulting in significant modifications compared to those in a flat space background. The existence of the topological defect induces alterations in the energy spectra, disrupting degeneracy. Afterwards, we extend our analysis to study the same problem in the presence of a ring-shaped potential against the background of another topological defect geometry known as a point-like global monopole. Following a similar procedure, we obtain the eigenvalue solutions and analyze the results. Remarkably, we observe that the presence of a global monopole leads to a decrease in the energy levels compared to the flat space results. In both cases, we conduct a thorough numerical analysis to validate our findings.

Yb,Er,Tm:Sc2O3 single crystal fibers for multi-mode optical thermometry

Fluorescence intensity ratio (FIR) thermometers have obtained great attention in industrial production, medical diagnosis and scientific research. However, the sensitivity has a large decline at high temperatures, which seriously limits the practical applications. Here, the Yb,Er,Tm:Sc2O3 single crystal fibers were grown by laser-heated pedestal growth (LHPG) technique and its multi-mode FIR thermometry based on thermal coupled energy levels (TCLs) and non-thermal coupled energy levels (NTCLs) has been well demonstrated. The temperature measuring range of Yb,Er,Tm:Sc2O3 single crystal fibers covers 298–973 K, with an increase of 2 orders of magnitude in absolute sensitivity. The relative sensitivity is higher than 0.02 % K−1 in the whole T-range of 298∼973 K, with a maximum value of 1.02 % K−1. Especially at the high temperatures of 973 K, it can still maintain 0.31 % K−1. This work proposes an innovative fluorescence intensity ratio detection strategy to achieve complementary disadvantages between TCLs and NTCLs and provides an effective method for improving detection sensitivity.

Limits of the harmonic approach for the Morse potential

This paper presents the solution of the Morse potential via the Variational Method using a trial eigenfunction based on the harmonic oscillator and without variational parameters. The first fundamental state and the first nine excited states for the diatomic molecules of hydrogen, lithium hydride, sodium hydride, oxygen, carbon monoxide and silicon monoxide are calculated. The results obtained by the variational method are compared with the values obtained by the exact solution of the same potential in order to establish a percentage error for each energy level of the molecules analyzed and to verify up to which level the chosen trial eigenfunction describes the original system well. That shows that the approximation of the trial eigenfunction is reasonable for the first excited states. From the fourth or fifth excited state, depending on the molecule, the discrepancy no longer reasonable.

Hydrothermally synthesized Nb -doped TiO2 nanosheets for efficient removal of methylene blue dye on photocatalytic performance

In this work, Niobium-doped (1%, 3%, and 5%) titanium dioxide (Nb-TiO2) nanosheets were successfully formed via the hydrothermal route and further characterized using TEM, XRD, XPS and UV–vis absorption spectroscopy techniques. Phase purity and structural information of the prepared materials were analysed by XRD measurements. The band gap values ranged from 3.27 to 2.98 eV as Nb doping increased, leading to improved photocatalytic activity by creating new energy levels close to the conduction band. The XPS results confirm the amalgamation of Nb5+ ions into TiO2 without affecting the crystallinity, structure or orientation of the occurrence of oxygen vacancies. In 3% Nb-doped TiO2, the degradation efficiency for removing (Methylene blue) MB dye increased by ∼96% for the removal of MB dye within 70 min in comparison to pure and other doped TiO2 catalysts The better photocatalytic activity of 3% Nb-TiO2 is due to the longer time between electron–hole pairs before they recombine into one pair. Hydroxyl radicals (HO•) and superoxide radicals (O2 •−) are the primary reactive entities responsible for the deterioration of MB dye. Therefore, incorporating Nb into TiO2 nanostructures represents an auspicious material for the decomposition of hazardous and toxic pollutants in aquatic environments.

Effective theory approach for axion wormholes

We employ the effective field theory approach to analyze the characteristics of Euclidean wormholes within axion theories. Using this approach, we obtain non-perturbative instantons in various complex scalar models with and without a non-minimal coupling to gravity, as well as models featuring the R2 term for a range of coupling values. This yields a series of analytical expressions for the axion wormhole action, shedding light on the model parameters and field dependencies of contributions in both the ultraviolet and infrared domains. Consequently, model-dependent local operators that disrupt axion shift symmetries are generated at lower energy levels. This, in turn, provides crucial insights into the gravitational influences on the axion quality problem.

Synthesis, Crystal Structure, Fluorescence and Theoretical Calculations of Three Zn(II)/Cd(II) Complexes with Bis-dentate N,N-Quinoline Schiff Base.

Three d10 metal complexes, ZnL(OAc)2 (1), CdL(OAc)2 (2) and [CdL2(NO3)2]·CH3CN (3) were synthesized using the ligand (E)-N-(3-methoxy-4-methylphenyl)-1-(quinolin-2-yl)methanimine (L) and characterized by FT-IR spectra, NMR spectra, and CHN elemental analysis. Single-crystal X-ray diffraction analysis revealed that complexes 1 and 2 are isostructural, with the central metal adopting a hexacoordinate octahedral geometry, while complex 3 adopts a triangular dodecahedron geometry. Thermal gravimetric analysis showed that these complexes exhibit good thermal stability. Solid-state fluorescence spectroscopy measurements demonstrated that complexes 1-3 exhibit bright yellow-green fluorescence (λem = 564nm for 1; 524nm for 2; 542nm for 3), suggesting their potential as photoluminescent materials. Furthermore, DFT calculations, including frontier molecular orbitals, energy levels, and surface electrostatic potential, provided insights into the structural and electronic spectral properties of complexes 1-3.

High-Performance PM6:Y6-Based Ternary Solar Cells with Enhanced Open Circuit Voltage and Balanced Mobilities via Doping a Wide-Band-Gap Amorphous Acceptor.

Great progress has been made in organic solar cells (OSCs) in recent years, especially after the report of the highly efficient small-molecule electron acceptor Y6. However, the relatively low open circuit voltage (VOC) and unbalanced charge mobilities remain two issues that need to be resolved for further improvement in the performance of OSCs. Herein, a wide-band-gap amorphous acceptor IO-4Cl, which possessed a shallower lowest unoccupied molecular orbital (LUMO) energy level than Y6, was introduced into the PM6:Y6 binary system to construct a ternary device. The mechanism study revealed that the introduced IO-4Cl was alloyed with Y6 to prevent the overaggregation of Y6 and offer dual channels for effective hole transportation, resulting in balanced hole and electron mobilities. Taking these advantages, an enhanced VOC of 0.894 V and an improved fill factor of 75.58% were achieved in the optimized PM6:Y6:IO-4Cl-based ternary device, yielding a promising power conversion efficiency (PCE) of 17.49%, which surpassed the 16.72% efficiency of the PM6:Y6 binary device. This work provides an alternative solution to balance the charge mobilities of PM6:Y6-based devices by incorporating an amorphous high-performance LUMO A-D-A small molecule as the third compound.

Discrete trapping levels of localized states in amorphous silicon nitride

The spectrum of localized hole states (traps) in amorphous silicon nitride, a-Si3N4, is experimentally studied using the method of thermally stimulated depolarization. The experiment is compared with theoretical calculations using three models of the energy spectrum of traps: discrete spectrum (monoenergetic trap), continuous spectrum, and Gaussian trap distribution. The experiment is quantitatively described by a model of a discrete spectrum of traps with an energy of 1.15 eV and a width of no more than 0.01 eV. In the case of a continuous and Gaussian spectrum of traps, the contribution to depolarization is made by the deepest traps. The blurring of the trap energy level in a-Si3N4 due to the absence of long-range order (fluctuations in the Si–N bond length and fluctuations in the N–Si–N and Si–N–Si angles) does not exceed 0.01 eV.