Effect Of External Electric Field Research Articles

First-Principles Study of Monolayer GeTe and the Effect of External Strain and Electric Field

First-Principles Study of Monolayer GeTe and the Effect of External Strain and Electric Field

Effect of external electric field on the microstructure of FEPM rubber insulation based on molecular simulation

Effect of external electric field on the microstructure of FEPM rubber insulation based on molecular simulation

Electrostatic Gating-Dependent Multiple Band Alignments in Ferroelectric α-In2Se3/α-Te van der Waals Heterostructures.

The two-dimensional ferroelectric van der Waals (vdW) heterojunction has been recognized as one of the most promising combinations for emerging ferroelectric memory materials due to its noncovalent bonding and flexible stacking of various materials. In this work, the first-principles calculations were performed to study the stable geometry and electronic structure of α-In2Se3/α-Te, incorporating the vdW correction via the DFT-D2 method. The reversal of the polarization direction in α-In2Se3 can induce a transition in the heterostructure from metallic to semiconductor, accompanied by a shift from type-III to type-I band alignment. These changes are attributed to variations in interfacial charge transfer. Analysis of the modulation effects of external electric fields reveals that the P↑ α-In2Se3/α-Te configuration maintains metallic, whereas the P↓ α-In2Se3/α-Te configuration exhibits a linear reduction in band gap. Furthermore, both heterostructural configurations will undergo transitions to type-II band alignment transitions at 0.2 V Å-1 and within a range from 0.2 to 0.3 V Å-1 under external electric fields. Our findings offer valuable insights for applications such as ferroelectric memory and static gate devices with multiband alignment.

Effect of external electric and magnetic fields on the structural properties of gold nanoclusters formed during inert-gas condensation process in different environments using molecular dynamics simulations

In this article, we have investigated growth path, stabilities, and structures of formed Au nanoclusters during the gas phase process with different environments (water and Ar) in the presence of external electric and magnetic fields using molecular dynamics (MD) simulation. Our results showed that the number of the formed cluster increases by applying the strong magnetization. By increasing the concentration of water in 50% H2O–50% Ar and in 100% H2O environments and applying a magnetic field, the hollow porous (HP) nanoparticles are created, which can be considered as a new method for the formation of HP nanoparticles. Applying the stronger magnetic field increase the rate of formation of HP nanoparticles at larger simulation times. The number of HP nanoparticles also increases in the presence of strong and weak electric fields by increasing the concentration of water in the environment.

Multiphoton ionization in a photonic crystal based on carbon nanotubes under the action of a few cycle optical pulse

We considered a theoretical model of the interaction of a one-dimensional few cycles optical pulse with a nonlinear medium of semiconductor carbon nanotubes, which has a spatial modulation of the refractive index in the direction of pulse propagation (a one-dimensional photonic crystal). The results of the dependence of the rate of one- and two-photon ionization on the intensity of the short-wavelength pulse are shown. The effect of additional external electric and magnetic fields on the photoionization rate is considered.

Evaluating the Ability of External Electric Fields to Accelerate Reactions in Solution.

This study investigates the catalytic effects of external electric fields (EEFs) on two reactions in solution: the Menshutkin reaction and the Chapman rearrangement. Utilizing a scanning tunneling microscope-based break-junction (STM-BJ) setup and monitoring reaction rates through high-performance liquid chromatography connected to a UV detector (HPLC-UV) and ultraperformance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-q-ToF-MS), we observed no rate enhancement for either reaction under ambient conditions. Density functional theory (DFT) calculations indicate that electric field-induced changes in reactant orientation and the minimization of activation energy are crucial factors in determining the efficacy of EEF-driven catalysis. Our findings suggest that the current experimental setups and field strengths are insufficient to catalyze these reactions, underscoring the importance of these criteria in assessing the reaction candidates.

Effect of External Electric Field on Nitrogen Activation on a Trimetal Cluster.

Efficient nitrogen (N2) fixation and activation under mild conditions are crucial for modern society. External electric fields (Felectric) can significantly affect N2 activation. In this work, the effect of Felectric on N2 activation by Nb3 clusters supported in a sumanene bowl was studied by density functional theory calculations. Four typical systems at different stages of N-N activation were studied, including two intermediates and two transition states. The impact of Felectric on various properties related to N2 activation was investigated, including the N-N bond length, overlap population density of states (OPDOS), total energy of the system, adsorption energy of N2, decomposition of energy changes, and electron transfer. The sumanene not only functions as a support and protective substrate, but also serves as a donor or acceptor under different Felectric conditions. Negative Felectric is beneficial to N-N bond activation because it promotes electron transfer to the N-N region and improves the d-π* orbital hybridization between metals and N2 in the activation process. Positive Felectric improves d-π* orbital hybridization only when the N-N is nearly dissociated. The microscopic mechanism of Felectric's effects provides insight into N2 activation and theoretical guidance for the design of catalytic reaction conditions for nitrogen reduction reactions (NRR).

Dynamics of memristive circuit driven by Josephson junction

The nonlinear circuit with charge-controlled memristor (CCM) can capture the external electric field effect. The nonlinear circuit with Josephson junction (JJ) can estimate the external magnetic field effect. Therefore, we propose an enhanced functional circuit by connecting a CCM and a JJ into a simple RLC nonlinear circuit. This enchanced circuit can estimate the external electromagnetic fields concurrently. The dynamical equations of the new memristive circuit and its Hamilton energy function are obtained by using the Kirchhoff’s law and the Helmholtz’s theorem. Furthermore, the complex dynamics of memristive circuit are investigated by applying bifurcation diagrams, Lyapunov exponents and time sampled series. The simulation experiment results indicate that the electromagnetic field has a great influence on complex dynamics of memristive circuit. In fact, this new nonlinear circuit is also a functional neural circuit, and it can be used to study the collective dynamic of functional neural network under the condition of an external electromagnetic fields.

Effect of external electric fields on the ionic conductivity of the PET ion-track membrane

Polymeric ion track-etched membranes with asymmetric pores have been the subject of increased interest in both the academia and industry in recent decades. This interest is related to the rectification behavior of the membranes and their possible applications. In this work, the polyethylene terephthalate (PET) membranes with conical ion tracks were investigated for different etching conditions. Thin PET membranes were prepared using irradiated foils etched in a NaOH bath with the help of external electric fields (AC/DC) of a specific polarity. After etching, the I-V characteristics of the membranes were examined in the KCl solutions with different molarities. The obtained results showed that the I-V relations are strongly non-linear, thus confirming the rectification behavior of the membranes. It turned out that the external AC and DC fields applied during etching play an important role. They make it possible to influence the pore etching process, and so the properties of the membranes, which is important for the intended applications. Keywords: polymeric membranes, asymmetric pores, polyethylene terephthalate, I-V characteristics, transport phenomena

Thermal radiation effect in electroosmosis regulated peristalsis transport of Williamson hybrid nanofluid via an asymmetric tapered channel

AbstractElectroosmosis effects in a peristaltic transport of nanofluids are significant for developing the biomimetic pumping structure at a microscopic extent in physiological medications, for instance, ocular drug delivery systems. The present article addresses the numerical assessment of a peristaltically driven electro‐osmotic flow of a Williamson hybrid nanofluid. The flow is intended to be two‐dimensional, incompressible, unsteady, and subjected to an asymmetric tapered micro‐channel. The characteristics of hybrid nanofluid, which consists of silver (Ag) and copper (Cu) as nanoparticles with base fluid‐blood, are explored in a relative manner with regular nanofluid Ag‐blood. Further, the study includes the impact of linear thermal radiation, energy dissipation through viscosity and resistance phenomena with an externally applied consistent magnetic field. The mathematical model is simplified using dimensionless similarity transformations and numerically solved via MATLAB software. Variations in momentum, thermal energy, and entropy generation against various emerging physical parameters are deliberated through graphical results. Longitudinal velocity towards the center line and heat transfer rate is also analyzed through numerical data illustrated in table form. This study introduces a novel mathematical model for the peristaltically driven electroosmosis flow of Ag‐Cu/blood hybrid nanofluid in a tapered asymmetric microchannel, incorporating external electric and magnetic field effects.

Diels-Alder Reaction Mechanisms of La@C60 and Gd@C60 Studied Using Density Functional Theory.

Encapsulation of transition metals represents a crucial method for modifying the electronic structure and regulating the reactivity of fullerene, thereby expanding its applications. Herein, we present calculations with density functional theory methods to investigate the mechanisms of the Diels-Alder (DA) reactions of cyclopentadiene and La@C60 or Gd@C60 as well as their tricationic derivatives. Our findings indicate that the encapsulation of La and Gd into the C60 cage is thermodynamically favorable. The DA reactions are favored by the presence of La and Gd, with lower barriers, though the regioselectivity, favoring 6-6 bonds in the fullerene, is not affected. The effect of external electric fields has been also considered.

Study of the effects of external imaginary electric field and chiral chemical potential on quark matter

The behavior of quark matter with both external electric field and chiral chemical potential is theoretically and experimentally interesting to consider. In this paper, the case of simultaneous presence of imaginary electric field and chiral chemical potential is investigated using the lattice QCD approach with Nf=1+1\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$N_f=1+1$$\\end{document} dynamical staggered fermions. We find that overall both the imaginary electric field and the chiral chemical potential can exacerbate chiral symmetry breaking, which is consistent with theoretical predictions. However we also find a non-monotonic behavior of chiral condensation at specific electric field strengths and chiral chemical potentials. The behavior of Polyakov loop in the complex plane is not significantly affected by chiral chemical potential in the region of the parameters considered.

Effects of external static electrical field on thermal and electrical conductivity in the Al-Cu, Al-Ni, and Al-Si eutectic alloys

This study aims to investigate the effects of external positive and negative static electric fields (E+ and E- respectively) on thermal conductivity (K) and electrical conductivity (σ) in Al-33 wt. % Cu, Al-6.4 wt. % Ni and Al-12 wt. % Si eutectic alloys. For this purpose, the solidifications of Al-Cu, Al-Ni, and Al-Si eutectic alloys were directionally done under E+ and E-. The directions of E were chosen to be parallel (E+) and antiparallel (E-) to the solid-liquid (S-L) growth direction and the magnitudes of E were approximately (+10) and (−10) kV cm−1 and (+16) and (-16) kV cm−1 for the Al-Cu, Al-Ni, and Al-Si eutectic alloys, respectively. The effects of E+ and E− on the K and σ were determined by the longitudinal heat flow and the four-point probe methods, respectively. While the K and σ values decreased with increasing temperature, the K and σ were increased and decreased with E+ and E−, respectively.

Effect of external electric field on copper/silica contact electrification and adhesion: insight from first-principles and molecular mechanics investigations

The electrostatic force induced by charge transfer during contact electrification is one of the main components of adhesion force at the solid interface. Some studies found that the magnitude of charge transfer and the consequently electrostatic force can be tuned by the external electric field. However, the detailed mechanism is still lacking in understanding. In this study, the effect of external electric field on copper/silica contact electrification and adhesion is studied via first-principles and molecular mechanics calculations and the mechanism is revealed by electrostatic potential and adhesion energy analysis. It is proved that the external electric field can affect the contact potential difference, which is the driving force of contact electrification, thus influencing the magnitude of charge transfer and electrostatic force. When the electric field direction is the same as the electron transfer direction, the contact electrification can be suppressed, leading to the decrease in the ratio of electrostatic force to van der Waals force. In particularly, the contact electrification and electrostatic force can be completely eliminated when applying a specific electric field intensity. This can provide an inspiration for quantitatively studying the source of adhesion force at solid interface.

Modulating electronic and optical characteristics of MoTe2/ZnI2 heterostructure: Effects of external electric fields and strain

In our research, we delved into the geometric, electrical, and optical attributes of an innovative MoTe2/ZnI2 heterojunction employing a first-principles approach. We further constructed heterostructure configurations of MoTe2/ZnI2 with different relative positions. The heterojunction in the H1 configuration achieves its highest stability. Upon investigating the electronic characteristics of the heterojunction, it was observed to display Type-II heterojunction behavior, featuring an indirect band gap measuring 0.69 eV. Under the influence of electric fields and stress, the band gap of the heterojunction can shift from a semiconductor to metallic state. Specifically, with a −0.4 VÅ⁻1 electric field, shifting its configuration from Type-II to Type-I. Via an analysis of the optical characteristics of MoTe2 monolayers, ZnI2 monolayers, and the heterojunction. The heterojunction exhibits a generally higher absorbance rate compared to a single layer of ZnI2 and surpasses the absorbance rate of a single layer of MoTe2 in the near-ultraviolet area.

External electric field effects on asphaltene adsorption on Kaolinite-water interface: A molecular dynamics study

Applying electric fields to promote water/oil recovery efficiency is gaining increasing attention in downstream of heavy oil development. In this work, molecular dynamics simulations were performed to study the motion of N-(1-Hexylheptyl)-N′-(5-carboxylicpentyl) perylene-3,4,9,10-tetracarboxylic bisimide (C5Pe) between kaolinite (Kaol) surfaces mediated by external electric field in water under different pH. Aggregation of C5Pe was mainly mediated by pH and not affected by the electric field, while adsorption responded to both pH and the electric field. In neutral and alkaline solutions, C5Pe was deprotonated, and its distribution between two Kaol surfaces was mainly mediated by the Coulombic force exerted by the electric field. In acidic solutions, C5Pe carried zero charge, and yet its distribution was still affected by the electric field. The external electric fields mediated the wettability of the two Kaol surfaces in different extents, and C5Pe preferred to adsorb on the more hydrated surface. The mediation of the electric fields on the wettability of surfaces was achieved in two stages. In the first stage, when the electric field of a low strength was applied, diffusion of water enhanced. The hydration of both Kaol surfaces became increased as water molecules formed more hydrogen bonds with the surfaces. As the electric field strength became sufficiently high, diffusion showed no further enhancement, and the re-orientation of water dipoles started dominating the hydrogen bonding with the surfaces. Carrying opposite charges, the hydrogen bond donors and acceptors of water were differently regulated by the electric field, and therefore water molecules conformed in a certain manner under the electric field of high strength. As a result, the hydrogen bonding between water and the two Kaol surfaces (placed on two sides of the simulated box under the electric field) varied with their positions. Due to the structural hindrance of the hydroxyl groups on the surface, the surface could provide more hydrogen bonding donors formed more hydrogen bonds with water, and thus became more hydrophilic and had stronger attraction to C5Pe.

The effect of hydrostatic pressure, temperature and impurity factor on linear and nonlinear optical properties of InxGa1-xAs tuned quantum dot with modified Gaussian potential under the action of a vertical magnetic field

This study presents a detailed theoretical analysis of the effects of hydrostatic pressure, temperature, impurity factors, and external electric fields on the optical properties of InxGa1-xAs tuned quantum dot. A uniform magnetic field, directed perpendicular to the quantum dot plane, is applied. The system is excited using a monochromatic electromagnetic field, considering electron intersubband transitions. Energy levels and wave functions are determined using the parabolic band approximation and effective mass approximation. The linear and nonlinear optical absorption coefficients and refractive index changes are computed using the compact-density matrix approach and the iterative method. Numerical results indicate that the peaks of the linear and nonlinear optical absorption coefficients and refractive index changes shift towards lower energies (red shift) and higher energies (blue shift) under varying hydrostatic pressure, temperature, and impurity factor strength. Additionally, the peak values of the absorption coefficients and refractive index changes increase or decrease based on these parameter variations. These results have significant implications for the design and optimization of quantum dot-based optoelectronic devices.

Disparate External Electric Field Effect on the Adsorption and Shear Behavior of Monovalent and Trivalent Ions in Electrolyte Solution.

Reducing friction is of great interest, and an external potential applied to the friction pair can regulate lubricity. Electrochemical atomic force microscopy (EC-AFM) is used to study the tribological and adsorption behavior of monovalent and trivalent ionic solutions between charged surfaces. An opposite trend of coefficient of friction (COF) and normal force that varies with the applied electric potential is witnessed. Direct force measurements and theoretical models have disclosed that, for the NaCl solution, the negative electric field reduces the COF by increasing cation adsorption. As for LaCl3 solution, the positive electric field promotes the primary adsorption of anions on HOPG, resulting in the disappearance of the attractive ion-ion correlation between the trivalent ions, thereby reducing the COF. The shear behavior of adsorbed ions in electrolyte solution is sensitive to their valence, because of their different surface force contribution. The study further provides a framework to optimize the design of hydration lubrication.

Electron-related properties in a GaAs/GaAlAs Ultra-thin Core/Shell Film through external field direction for energy and photonic devices

In this paper, we investigate electron-related properties in GaAs/GaAlAs Ultra-thin Core/Shell Film Quantum dot (UTFQD), examining the effects of external electric fields, impurity position, and aluminum fraction. Using the finite element method (FEM) within the effective mass approximation, we numerically solve the Schrödinger equation to study electron probability density, polarizability, and diamagnetic susceptibility. Our results reveal that electric fields can shift electron probability density due to the Stark effect. Without an electric field, the density centers near the shell's core. However, with electric fields, the density shifts opposite to the field's direction. Moreover, polarizability and diamagnetic susceptibility are influenced by impurity position and aluminum fraction. Polarizability increases with electric field intensity, indicating a transition from geometrical confinement to the Stark effect. Diamagnetic susceptibility rises with more aluminum, indicating stronger electron confinement. These findings suggest that adjusting electric fields, impurity position, and aluminum fraction in GaAs/GaAlAs core/shell QDs can control electron behavior, providing flexibility for photonic devices. This study offers a foundation for optimizing quantum dot-based components in photonics.

Effect of the external electric fields on the polarization and vibrational spectrum of 1-ethyl-3-methylimidazolium bis(trifluormethylsulfonyl)imide on graphene surface

Ionic liquids, emerging as innovative solvents for energy harvesting, necessitate a comprehensive understanding of their structural characteristics at the graphene-ionic liquid interface. This work delves into the effects of external electric fields (EEFs) on the polarization and vibrational spectrum of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Emim][NTf2]) on a graphene surface, employing density functional theory calculations. The analysis reveals that the geometrical configuration and stability of functional groups within the graphene-[Emim][NTf2] system are influenced by both the direction and intensity of the applied EEF. Notably, the threshold EEF strength required for dissociation varies based on the structural configuration of the anion. The electronic energy, dipole moment, and polarization rate under varying EEF conditions have been quantitatively assessed, providing insights into their EEF-dependent behaviors. Utilizing the independent gradient model approach, the inter-ion interactions, such as hydrogen bonding and van der Waals forces, under the influence of EEFs were analyzed, and how these interactions evolve with changes in the direction and intensity of the EEFs were also explored. Furthermore, the vibrational spectrum of [Emim][NTf2] on the graphene surface, spanning a range of 10–3500 cm−1, was meticulously calculated to systematically investigate the impact of the EEF on the vibrational spectra of the graphene-[Emim][NTf2] system. A key finding of this work is the distinct shifts in the vibrational peaks of the cis and trans isomers of [NTf2]− on the graphene surface, which can be attributed to differences in their exchange energies. Specifically, the exchange energy for the cis isomer of [NTf2]− is measured at 107.43 kJ∙mol−1, in contrast to 98.51 kJ∙mol−1 for the trans isomer.