Electronic Behavior Research Articles

Surface Defects Control Bulk Carrier Densities in Polycrystalline Pb-Halide Perovskites.

The (opto)electronic behavior of semiconductors depends on their (quasi-)free electronic carrier densities. These are regulated by semiconductor doping, i.e., controlled "electronic contamination". For metal halide perovskites (HaPs), the functional materials in several device types, which already challenge some of the understanding of semiconductor properties, this study shows that doping type, density and properties derived from these, are to a first approximation controlled via their surfaces. This effect, relevant to all semiconductors, and already found for some, is very evident for lead (Pb)-HaPs because of their intrinsically low electrically active bulk and surface defect densities. Volume carrier densities for most polycrystalline Pb-HaP films (<1µm grain diameter) are below those resulting from even < 0.1% of surface sites being electrically active defects. This implies and is consistent with interfacial defects controlling HaP devices in multi-layered structures with most of the action at the two HaP interfaces. Surface and interface passivation effects on bulk electrical properties are relevant to all semiconductors and are crucial for developing those used today. However, because bulk dopant introduction in HaPs at controlled ppm levels for electronic-relevant carrier densities is so difficult, passivation effects are vastly more critical and dominate, to first approximation, their optoelectronic characteristics in devices.

Effectiveness of Video Education in Preventing Electric Smoking Behavior in Students

Electronic cigarettes have experienced very rapid development, recently many people have been seen using electronic cigarettes, In Indonesia, as many as 2.1 million who use electronic cigarettes are students. Control of electronic cigarettes is carried out by providing education to change the knowledge and attitudes of adolescents. In the digital era, innovation is possible in delivering messages for prevention through audiovisual media such as short videos. This study aims to determine the effectiveness of video media on knowledge, attitudes and actions of electronic smoking behavior in adolescents at SMK Istiqomah Muhammadiyah 4 Samarinda. This study was conducted using an Experimental research method with a pre and post design approach. This study involved two research groups, namely the experimental group and the control group. Data were obtained using a questionnaire on knowledge, attitudes and actions of electronic smoking. The research sample was 234 students. The sampling technique that will be used in this study is Simple Random Sampling. Statistical Wilcoxon Signed Rank Test. The results of the study were that after education using video there was an increase in knowledge of 5 points and attitudes of 2 points. The results of the statistical test showed that there was an effect of video education on knowledge and attitudes with a P Value of 0.000. The conclusion of this study is that video education about the dangers of electronic cigarettes can increase knowledge and attitudes towards preventing electronic smoking behavior.

Radiation-Induced Paramagnetic Centers in Meso- and Macroporous Synthetic Opals from EPR and ENDOR Data

The paramagnetic defects and radiation-induced paramagnetic centers (PCs) in silica opals can play a crucial role in determining the magnetic and electronic behavior of materials and serve as local probes of their electronic structure. Systematic investigations of paramagnetic defects are essential for advancing both theoretical and practical aspects of material science. A series of silica opal samples with different geometrical parameters were synthesized and radiation-induced PCs were investigated by means of the conventional and pulsed X- and W-band electron paramagnetic resonance, and 1H/2H Mims electron-nuclear double resonance. Two groups of PCs were distinguished based on their spectroscopic parameters, electron relaxation characteristics, temperature and time stability, localization relative to the surface of silica spheres, and their origin. The obtained data demonstrate that stable radiation-induced E’ PCs can be used as sensitive probes for the hydrogen-containing fillers of the opal pores, for the development of compact radiation monitoring equipment, and for quantum technologies.

Strain effects on electronic structure and optics of al-Doped monolayer GaS

This comprehensive study utilises rigorous first-principles calculations to meticulously investigate the influence of uniaxial tensile strain on the electronic configuration and optical behaviours of aluminium-doped gallium sulphide. The study highlights the modulation of electrical properties and optical responses in Al-doped monolayer GaS through the application of tensile strain. Notably, with increasing tensile strain, the bandgap value of the pristine GaS exhibits a pronounced decline, whereas the Al-doped variant maintains a more stable bandgap. A deeper exploration of the state density reveals the emergence of novel electronic states and energy levels in both the pristine and Al-doped monolayer GaS systems as tensile strain is applied. Crucially, the stabilising effect of the doped Al atoms minimises variations in the state density profiles of the Al-doped monolayer GaS systems, in contrast to their pristine counterparts. This result implies that fine control of the electrical structure and optical characteristics of Al-doped monolayer GaS may be achieved by the application of uniaxial tensile strain. The optoelectronic characteristics of GaS and its doped systems are explained in detail by these discoveries, which also offer a crucial theoretical foundation and direction for the use of these materials in optoelectronic devices.

Elevating Nonlinear Optical Response through d-electron Modulation in Metal-Organic Frameworks.

Electronic structure and excited state behavior is of pronounced influence on regulation of nonlinear optical (NLO) response. Herein, a serials of transition metal ions bearing different d-electron numbers were in situ coordinated within porphyrinic metal-organic frameworks (MOFs), creating NLO-responsive M-metal (metal = Fe, Co, Ni, Cu, and Zn) frameworks. It demonstrated that the NLO properties can be optimized with the increased occupancy of the d-shell, which enhances the degree of delocalization. Specifically, the full-filled (d10) electron configuration of Zn2+ stabilizes the electronic structure, combination with π-π* local excitation character of M-Zn, promoting charge transfer process and resulting in outstanding NLO properties. Moreover, parameters related to the nonlinear process (β, n2, Imχ(3), Reχ(3) and χ(3)) of M-Zn are calculated to be higher than those of other materials, consistent with theoretical calculations. This work paves the way for NLO modulation based on electronic analysis and provides a promising approach for constructing high-performance NLO materials.

Photoelectron momentum distribution in structured strong fields

Abstract In this study, a reaction microscope is used to explore the behavior of electrons in shaped beams under strong field conditions. Photoelectron momentum spectra indicate that the inclusion of orbital angular momentum (OAM) of light does not significantly impact the available electron angular momentum states. However, the distinctive donut shape of the beam plays a crucial role in determining the observed Photoelectron Angular Distributions (PADs). TDSE simulations, incorporating focal volume averaging indicates that the geometric properties of the focal region of the OAM and the Gaussian beams affect the photoelectron spectra differently. By averaging the spectra across different intensity regions, we have provided a qualitative explanation for the variations in photoelectron spectra resulting from the shapes of the individual beams. This result shows that the transfer of OAM in ultrashort light pulses cannot be detected in gas ensembles due to the ionization being overwhelmed by atoms in the most intense region with minimal spatial phase variation within the laser field. We demonstrate that the differences in the momentum spectra arising from shaped beams can be qualitatively explained using models that incorporate the spatial averaging of the beam, rather than focusing on the OAM content.

Synthesis, Optical, Electrical, Fluorescence, Dielectric, Thermal, and Mechanical Characterization of 3-Aminopyridine (Scaffold in Drugs) Single Crystal

Objectives: To screen the optical, electrical, fluorescence, dielectric, thermal, and mechanical behavior of the 3-aminopyridine single crystal for its suitability in optoelectronic applications. Methods: A good single crystal of 3-aminopyridine (3-AP) was grown by the slow evaporation method. Findings: The lattice parameters of the grown crystal were determined using a single crystal X-ray diffractometer as, a = 6.184 (4) Å, b = 15.350 (6) Å, c = 5.361 (7) Å and the required functional groups C-N, NH2 bonds of 3-AP were recognized by the FTIR studies. The grown crystal was screened using the UV-Vis-NIR spectrum to understand the transmission and absorption character of the crystal. The various optical constants such as absorption coefficient, optical conductivity, and electrical conductivity of the crystal have been determined from the UV-Vis transmission plot. The lower cut-off wavelength of the 3-AP crystal was observed at 250 nm. The band gap of the grown crystal is found to be 4.5 eV. The emission property of the crystal was studied using fluorescence spectra. Violet, blue, and red emissions are observed from the fluorescence spectra. Thermal screening of the 3-AP crystal was performed using TGA and DTA. The 3-AP crystal remains stable up to 220 ºC and then the crystal begins to decompose up to 260 ºC due to the loss of the -NH2 group of the 3-aminopyridine. The Vickers hardness test revealed the nature of the material as soft type with Meyer’s index (n) of 2. The electronic polarization behavior of the crystal was examined using the dielectric study. Novelty: The lower cut-off wavelength of 250 nm, wide band gap of 4.5 eV, excellent transparency in the entire visible and near-infrared region, violet, blue, and red emission by the material are the distinguishing and mandatory features for optoelectronic applications. These features are good as compared to the 3-AP derivatives reported earlier. Keywords: Unit cell, Absorption, Emission, Conductivity, Strength, Loss

Investigation on electronic and magnetic properties of Cr doped V2O5 thin films prepared by chemical solution deposition method

The present study examines the role of Cr doping on the electronic and magnetic behaviour of V2O5i.e. V2-xCrxO5 (x = 0, 0.05, and 0.10) thin films, prepared by chemical-solution deposition technique on Si (111) substrate. X-Ray diffraction technique shows the purity of the films and confirms no secondary phase formation. The atomic force microscopy was used to confirm the roughness of the films. A morphological investigation is done using High-resolution scanning electron microscopy associated with Energy dispersive X-Ray mapping of each element of the film. Fourier transform Infrared spectroscopy is utilised to identify functional groups that are present in obtained samples. The band-gap of these obtained samples is in the range of 0.8–0.6 eV, as examined by UV–Vis i.e., its value is decreasing with Cr doping. Using vibrating sample magnetometer, it is clear that samples shows ferromagnetic (FM) behaviour with saturation magnetization 0.3–0.6 μB/cc consistent with Langevin function fitting. It concludes the presence of FM behaviour of films and magnetization increases with carrier density, consistent with the carrier-induced origin of the ferromagnetism. X-ray photoemission spectroscopy (XPS) is utilised to understand its electronic properties. Core level spectra measurements suggest that V is in mixed state of 5+ and 4+. However Cr is in 3+ states. XPS and UV–Vis measurements imply that oxygen vacancies significantly contribute to the declination of the band gap and the promotion of FM-like behaviour. This discovery offers a promising pathway for engineering novel devices.

Recent perspective on polymeric Semimetal (Si, Ge and As) and nonmetal (N and P) doped C70-Fullerene system: Comparative electronic, dynamic behavior and chemotherapy docking with ADMET analysis

Fullerene system, based on carbon atoms, was studied and its structural modification was built with consideration of several elements such as Si, N, P, Ge, and As, where doped modified systems were constructed. Synthetic routes survey was considered to acquire the structures' availability in further applications related to structure properties investigation. The computational investigation of these designed systems was described using the most popular approach of density functional theory (DFT). Electronic behavior for all systems was studied especially through density of states (DOS) spectra, molecular electrostatic potential (MEP), and frontier molecular orbitals (FMOs) for best comparison towards stability with less energetic properties, where C-fullerene was predicted as a more stable candidate as its ∆E with value of 1.714 eV. Molecular dynamic simulation (MD) was considered to predict the stability of the atoms in the system during the physical movement at 100 ps. A polymeric model of triple Fullerene rings was linked for each Semimetal atom (Si, Ge, and As) to predict the radial distribution function (RDF) and dynamic behavior for stability conditions. The calculated energy parameters such as potential, kinetic, and non-bond energies mainly described the system movement stability during the simulation time. Molecular docking analysis of the modified doped systems was performed for chemotherapy prediction of the studied systems against breast cancer target protein (5NWH) to evaluate the inhibition strength through active sites binding affinity. The estimated binding affinity of Si-fullerene was found the most favorable result (-12.73 kcal/mol). ADMET properties were estimated for further drug-like prediction through comparative pharmacokinetic factors.

Dissolved organic matter-mediated adsorption behavior of benzophenones on functionalized covalent triazine frameworks

Adsorption is a highly efficacious technique for the remediation of organic micropollutants (OMPs). However, the presence of dissolved organic matter (DOM) frequently impedes adsorbent process, with insufficient attention given to this influence. This study systematically evaluates the adsorption performance of covalent triazine frameworks (CTFs) functionalized with electron-donating or electron-withdrawing groups for benzophenones (BPs). The adsorption capacities of SO3H-CTF, OH-CTF, and NH2-CTF for BPs were 512.11 μmol/g, 1356.27 μmol/g, and 1421.85 μmol/g, respectively. The adsorption mechanism is predominantly governed by π-π electron donor–acceptor (EDA) interactions, supplemented by hydrogen bonding, particularly in hydroxyl-containing BPs, with electrostatic interactions being relatively negligible. Functionalization with − OH and − NH2 groups increased the electron density in π-conjugated regions, enhancing BPs adsorption capacity, whereas − SO3H modification, due to its electron-withdrawing nature, acted as a π electron acceptor. Importantly, the mediating role of humic acid (HA) in the adsorption process was investigated. The CTF-BPs-HA ternary system can either inhibit/enhance π-π EDA interactions between π-electron donor/acceptor and BPs by adsorbing onto the CTF materials. The HA-mediated system primarily affects the film diffusion stage, with minimal impact on pore diffusion and inner surface adsorption. The oxygenated functional groups in HA slightly enhanced hydrogen bonding within the adsorption system, with negligible influence on electrostatic interactions. In the presence of HA, the overall adsorption capacity of SO3H-CTF decreased by 67.0 %, while that of OH-CTF and NH2-CTF increased by 120.9 % and 55.3 %, respectively. This study elucidates the electronic behavior modifications of functionalized CTFs during BPs adsorption and underscores the significant role of HA in interaction mechanisms, providing theoretical guidance for the design of advanced adsorbents to enhance pollutant removal efficiency.

Genetic Perspectives on Feed Event, Meal and Feed Efficiency Traits in Bos taurus indicus Beef Cattle.

Electronic feeders record feeding behaviour as feed events by tracking the animal's in-out visits to the feeder. Another way to measure feeding behaviour is based on meals. However, the two approaches provide different outcomes. The objectives of this study were to estimate genetic parameters (heritabilities and genetic and phenotypic correlations) for feed event and meal traits, and their genetic and phenotypic correlations with feed efficiency traits in Nellore cattle. The present study analysed six feed event traits (DMIFE: dry matter intake per feed event, FED: feed event duration, TBFE: time between feed events, FTd: feeding time per day, FEd: feed events per day, and FR: feeding rate), six meal traits (DMIME: DMI per meal, MED: meal duration, TBME: time between meals, MC: meal criterion, MTd: meal time per day, and MEd: meals per day), and three feed efficiency traits (ADG: average daily gain, DMI, and RFI: residual feed intake). The traits were measured in feed efficiency tests of Nellore cattle (age = 280 ± 41 days and body weight = 258 ± 47 kg at enrolment). The MC was calculated for each animal and ranged from 1.70 to 64.0 min, i.e., any pair of feed events separated by less than the MC value was considered part of the same meal. The heritabilities and correlations were estimated by fitting univariate and bivariate animal models, respectively, using single-step genomic BLUP. The highest heritabilities for feed event traits were 0.35 ± 0.06 (FED), 0.39 ± 0.06 (FTd), and 0.50 ± 0.05 (FTd), and for meal traits were 0.31 ± 0.06 (MED) and 0.45 ± 0.06 (MTd). The genetic correlation between feed event traits and meal traits were weak. FR, FED, and FTd had moderate genetic correlations with RFI (-0.56 ± 0.11, 0.44 ± 0.11, 0.60 ± 0.08, respectively). These results indicate that more efficient animals spent less time at the feeder per feed event and per day, and eat faster compared to less efficient animals. In conclusion, feed event and meal traits must be treated as distinct groups of traits since the genetic and phenotypic correlations were, in general, weak to moderate. Among feed event versus meal traits, feed event traits are more favourable to explain the genetic relationships of feeding behaviour with feed efficiency-related traits.

The incorporation of armchair and zigzag boron nitride nanoribbons in graphene monolayers: An examination of the structural, electronic, and magnetic properties

The opening of an energy gap and generating magnetism in graphene are certainly the most significant and urgent topics in your current research. The majority of proposed applications for it require the ability to modify its electronic structure and induce magnetism in it. Here, using first-principles calculations utilizing the PBE and HSE06 functionals, we examine the structural, energetic, electronic, magnetic, and phonon transport characteristics of armchair graphene and boron nitride nanoribbons (aGNRs and aBNNRs), and zigzag graphene and boron nitride nanoribbons (zGNRs and zBNNRs) with varying widths. We shall emphasize the impact of incorporating aBNNRs and zBNNRs of varying widths into graphene monolayers (GMLs). The findings suggest that zBNNRs are easier to insert into GMLs than aBNNRs. A study of the average formation energies of graphene and boron nitride nanoribbons reveals that BNNRs have a formation energy that is at least twenty times greater than GNRs. We have observed energy gaps that can be classified into three distinct families in aGNRs, aBNNRs, and aBNNRs inserted into GML. In the zGNRs and zBNNRs inserted in GML, depending on the width, different magnetic orderings (antiferromagnetic, ferrimagnetic, and ferromagnetic), and electronic behaviors are observed (metallic, semimetallic, semiconductor, and topological insulator).

Abnormal Relaxation Behavior of Excited Electrons in the Flat Band of Kagome Compound Nb3Cl8.

Carrier dynamics is crucial in semiconductors, and it determines their conductivity, response time, and overall functionality. In flat bands (FBs), carriers with high effective masses are predicted to host unconventional transport properties. The FBs usually overlap with other trivial energy bands, however, making it difficult to accurately distinguish their carrier dynamics. In this paper, we have investigated the flat-band carrier dynamics of excited electrons in Nb3Cl8, which hosts ideal nonoverlapping FBs near the Fermi level. The optical transition between Hubbard bands is abnormally weakened, exhibiting weak interband absorption and its related slow photoresponse with a time constant of ∼120 s, which are associated with flat-band Mottness-induced large electron effective mass and parity-forbidden transitions. Besides, the localized states created by chlorine vacancies also act as trapping centers for carriers with a time constant of ∼600 s, which are similar to those of the compact localized states of the FB, making the relaxation behavior even more extraordinary. The presence and impacts of atomic defects are confirmed experimentally and theoretically. This work has revealed the abnormal flat-band carrier dynamics of Nb3Cl8, which is essential for understanding the optical, electrical, and thermal transport properties of flat-band materials.

Electronic, optical, and thermoelectric behaviour of KCuX (X = S, Se, Te) monolayers.

In the past few decades, two-dimensional (2-D) materials gained huge deliberation due to their outstanding electronic and heat transport properties. These materials have effective applications in many areas such as photodetectors, battery electrodes, thermoelectrics, etc. In this work, we have calculated structural, electronic, optical, and thermoelectric properties of KCuX (X = S, Se, Te) monolayers (MLs) with the help of first-principles-based calculations and semi-classical Boltz- mann transport equation (BTE). The phonon dispersion calculations demonstrate the dynamical stability of the KCuX (X = S, Se, Te) MLs. Our results show that the monolayers of KCuX (X = S, Se, Te) are semiconductors with band gaps of 0.193 eV, 0.26 eV, and 1.001 eV respectively, and therefore they are suitable for photovoltaic applications. The optical analysis illustrates that the maximum absorption peaks of the KCuX (X = S, Se, Te) MLs are located in visible and ultraviolet (UV) regions, which may serve as a promising candidate for designing advanced optoelectronic devices. Furthermore, thermoelectric properties of the KCuS and KCuSe MLs, including See- beck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit, are calculated at different temperatures 300 K, 600 K, and 800 K. Additionally, we also focus on the analysis of Gru ̈neisen parameter and various scattering rates to further explain their ultra-low thermal conductivity. Our results show that KCuS and KCuSe possess ultra-low lattice thermal conductivity value of 0.15 Wm-1K-1 and 0.06 Wm-1K-1 respectively, which is lower than those of recently reported KAgSe (0.26 Wm-1K-1 at 300 K) and TlCuSe (0.44 Wm-1K-1 at 300 K), indicating towards the large value of ZT. These materials are found to possess desirable thermoelectric and optical properties, making them suitable candidates for efficient thermoelectric and optoelectronic device applications.

Investigation of a new group of low band-gap semiconducting double perovskite K2MgSnZ6 (Z = Cl, Br, & I) materials and their structural, electronic, mechanical, and optical behaviors via DFT study

This study focuses on potassium based double perovskite materials, specifically a series of K2MgSnZ6 (Z = Cl, Br, & I) halide materials. For the investigated materials, all primary calculations were performed using the Full-Potential Linearized Augmented Plane-Wave (FP-LAPW) method, supported by density functional theory (DFT), and implemented in the WIEN2k code. The Gold-Schmidt tolerance factor values confirm the structural stability of the compounds, while the negative values of formation energy indicate the feasibility of experimental synthesis of the studied materials. The lattice constants were observed to increase as the halide element at the ‘Z’ position was replaced by one with a larger ionic radius. The recorded band-gap values were 2.60 eV, 2.00 eV, and 1.37 eV for K2MgSnCl6, K2MgSnBr6, and K2MgSnI6, respectively. After calculating the elastic constants for all K2MgSnZ6 (Z = Cl, Br, & I) materials, it was found that they satisfy the primary conditions for Born stability required for cubic-phase materials: (1) C11 > B > C12, (2) C11 + 2C12 > 0, (3) C11 > 0, (4) C44 > 0, and (5) C11–C12 > 0. The optical parameters of the K2MgSnZ6 (Z = Cl, Br, & I) double perovskite materials suggest that these materials could play a significant role in practical applications such as solar cells, UV detectors, and various optoelectronic devices.

Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces

Ab-initio calculations are conducted to investigate the structural properties, electronic structure, and thermodynamic stabilities of bulk and (001) surface systems of the GaAs semiconductor in its zinc-blende crystal phase. For the bulk case, we focus on the impact of substituting gallium atoms with M atoms (M = Al, In) at various concentrations (5.55 %, 11 %, and 22 %). We present the resulting structural parameters, along with the formation and substitutional energies associated with these substitutions. For surface systems, we explore indium (In) or aluminum (Al) substitutions at coverages of 0.25, 0.50, and 1.0 monolayers. This includes investigating the effects of substituting M atoms within the first atomic layer of the slabs. Ab-initio thermodynamic calculations reveal that high Al substitutions, in both bulk and surface, result in more favorable formation and surface energies. In contrast, In substitutions exhibit the opposite behavior, with increasing In content leading to less favorable energetics. Moreover, density of states analysis reveals that bulk systems maintained a semiconducting character, while all studied surface configurations exhibited a metallic electronic behavior. This study provides valuable insights into the influence of Al and In substitutions on the structural, electronic, and thermodynamic properties of GaAs, both in bulk and on the (001) surface.

Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime

Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller effect, where the lifting of orbital degeneracy proceeds through lattice distortions. Here we demonstrate that a highly-symmetrical 5d1 double perovskite Ba2MgReO6, comprising a 3D array of isolated ReO6 octahedra, represents a rare example of a dynamic Jahn-Teller system in the strong spin-orbit coupling regime. Thermodynamic and resonant inelastic x-ray scattering experiments, supported by quantum chemistry calculations, undoubtedly show that the Jahn-Teller instability leads to a ground-state doublet, resolving a long-standing puzzle in this family of compounds. The dynamic state of ReO6 octahedra persists down to the lowest temperatures, where a multipolar order sets in, allowing for investigations of the interplay between a dynamic JT effect and strongly correlated electron behavior.

Magnetic Prediction of Doped Two-Dimensional Nanomaterials Based on Swin–ResNet

Magnetism is an important property of doped two-dimensional nanostructures. By introducing dopant atoms or molecules, the electronic structure and magnetic behavior of the two-dimensional nanostructures can be altered. However, the complexity of the doping process requires different strategies for the preparation and testing of various types, layers, and scales of doped two-dimensional materials using traditional techniques. This process is resource-intensive, inefficient, and can pose safety risks when dealing with chemically unstable materials. Deep learning-based methods offer an effective solution to overcome these challenges and improve production efficiency. In this study, a deep learning-based method is proposed for predicting the magnetism of doped two-dimensional nanostructures. An image dataset was constructed for deep learning using a publicly available database of doped two-dimensional nanostructures. The ResNet model was enhanced by incorporating the Swin Transformer module, resulting in the Swin–ResNet network architecture. A comparative analysis was conducted with various deep learning models, including ResNet, Res2net, ResneXt, and Swin Transformer, to evaluate the performance of the optimized model in predicting the magnetism of doped two-dimensional nanostructures. The optimized model demonstrated significant improvements in magnetism prediction, with a best accuracy of 0.9.

Electronic Properties of ZnO Nanowires: A First-Principles Analysis Using Two-Probe Methodology

In this study, the electrical characteristics of pure ZnO nanowires are investigated using density functional theory (DFT) inside the non-equilibrium Green's function (NEGF) paradigm. We clarify the underlying electronic behaviours by a thorough analysis of I-V curves, density of states (DOS) spectra, and transmission spectra. All calculations are carefully carried out using the Quantum Wise Atomistic Tool Kit programme and the Generalised Gradient Approximation (GGA). Our results show that localised d orbitals dominantly contribute to ZnO nanowire transmission properties. We also investigate the effect of doping with copper on these characteristics. Gradual doping from pristine to 2 and 4 Cu atoms shows significant enhancements, indicating a clear relationship between electrical properties and doping concentration. Notably, the device's potential as a resistor is highlighted by the greater linearity of current with copper doping, demonstrating adherence to Ohm's law. Moving beyond basic research, we tackle real-world issues in sensing applications, including the quick identification of copper molecules in water. We provide light on the Au-ZnO-Au structure's potential for sensor applications by thoroughly discussing its electron transport properties. In conclusion, this study advances our knowledge of the electrical characteristics of ZnO nanowires and how doping modifies them, opening the door to their application in a variety of electronic and sensing devices.

The Global Characteristics of Electrons Near the Inner Edge of the Inner Radiation Belt

AbstractEnergetic electrons around the inner edge of the inner radiation belt (L1.3) have not been studied to the extent of the rest of the inner belt and certainly not to that of the outer radiation belt. Yet, the behavior of electrons at the inner edge of the inner belt could improve our understanding of important dynamics deep within Earth's magnetosphere. Previous work has analyzed these electrons during either isolated events or via significantly limited statistical studies, and it remains unclear what the particular drivers of electron flux enhancements in this region may be. Here, we present a broad statistical study of electrons around the inner edge of the inner radiation belt, utilizing the 7‐year data set of the MagEIS particle detectors aboard both Van Allen Probes spacecraft. Moreover, we separate electron flux measurements into stably trapped and quasi‐trapped electrons and directly compare their behavior. We find both populations to be variable in L and energy, as well as showing a clear magnetic local time (MLT) asymmetry. Potential drivers are also explored, where we demonstrate an association between increased electron fluxes in this region and heightened solar wind speed, Sym‐H, dynamic pressure, southward IMF and most prominently with the AU and AL indices.