Effects of vacancy and external electric field on the electronic properties of the MoSi_(2)N_(4)/graphene heterostructure

Recently,the newly synthesized septuple-atomic layer two-dimensional(2D)material MoSi_(2)N_(4)(MSN)has attracted attention worldwide.Our work delves into the effect of vacancies and external electric fields on the electronic properties of the MSN/graphene(Gr)heterostructure using first-principles calculation.We find that four types of defective structures,N-in,N-out,Si and Mo vacancy defects of monolayer MSN and MSN/Gr heterostructure are stable in air.Moreover,vacancy defects can effectively modulate the charge transfer at the interface of the MSN/Gr heterostructure as well as the work function of the pristine monolayer MSN and MSN/Gr heterostructure.Finally,the application of an external electric field enables the dynamic switching between n-type and p-type Schottky contacts.Our work may offer the possibility of exceeding the capabilities of conventional Schottky diodes based on MSN/Gr heterostructures.

VSe_(2)/V_(2)C heterocatalyst with built-in electric field for efficient lithium-sulfur batteries:Remedies polysulfide shuttle and conversion kinetics

Lithium sulfur(Li-S)battery is a kind of burgeoning energy storage system with high energy density.However,the electrolyte-soluble intermediate lithium polysulfides(Li PSs)undergo notorious shuttle effect,which seriously hinders the commercialization of Li-S batteries.Herein,a unique VSe_(2)/V_(2)C heterostructure with local built-in electric field was rationally engineered from V_(2)C parent via a facile thermal selenization process.It exquisitely synergizes the strong affinity of V_(2)C with the effective electrocatalytic activity of VSe_(2).More importantly,the local built-in electric field at the heterointerface can sufficiently promote the electron/ion transport ability and eventually boost the conversion kinetics of sulfur species.The Li-S battery equipped with VSe_(2)/V_(2)C-CNTs-PP separator achieved an outstanding initial specific capacity of 1439.1 m A h g^(-1)with a high capacity retention of 73%after 100 cycles at0.1 C.More impressively,a wonderful capacity of 571.6 mA h g^(-1)was effectively maintained after 600cycles at 2 C with a capacity decay rate of 0.07%.Even under a sulfur loading of 4.8 mg cm^(-2),areal capacity still can be up to 5.6 m A h cm^(-2).In-situ Raman tests explicitly illustrate the effectiveness of VSe_(2)/V_(2)C-CNTs modifier in restricting Li PSs shuttle.Combined with density functional theory calculations,the underlying mechanism of VSe_(2)/V_(2)C heterostructure for remedying Li PSs shuttling and conversion kinetics was deciphered.The strategy of constructing VSe_(2)/V_(2)C heterocatalyst in this work proposes a universal protocol to design metal selenide-based separator modifier for Li-S battery.Besides,it opens an efficient avenue for the separator engineering of Li-S batteries.

Internal electric field modulation by copper vacancy concentration of cuprous sulfide nanosheets for enhanced selective CO_(2) photoreduction

Although the internal electric field(IEF)of photocatalysts is acknowledged as a potent driving force for photocharge separation,modulating the IEF intensity to achieve enhanced photocatalytic performances remains a challenge.Herein,cuprous sulfide nanosheets with different Cu vacancy concentration were employed to study IEF modulation and corresponding direct charge transfer.Among the samples,Cu_(1.8)S nanosheets possessed intensified IEF intensity compared with those of Cu_(2)S and Cu_(1.95)S nanosheets,suggesting that an enhanced IEF intensity could be achieved by introducing more Cu vacancies.This intensified IEF of Cu_(1.8)S nanosheets induced numerous photogenerated electrons to migrate to its surface,and the dissociative electrons were then captured by Cu vacancies,resulting in efficient charge separation spatially.In addition,the Cu vacancies on Cu_(1.8)S nanosheets accumulated electrons as active sites to lower the energy barrier of rate-determining step of CO_(2)photoreduction,leading to the selective conversion of CO_(2)to CO.Herein,the manipulation of IEF intensity through Cu vacancy concentration regulation of cuprous sulfide photocatalysts for efficient charge separation has been discussed,providing a scientific strategy to rationally improve photocata lytic performances for solar energy conversion.

Interfacial built-in electric field and crosslinking pathways enabling WS_(2)/Ti_(3)C_(2)T_(x) heterojunction with robust sodium storage at low temperature

Developing efficient energy storage for sodium-ion batteries(SIBs)by creating high-performance heterojunctions and understanding their interfacial interaction at the atomic/molecular level holds promise but is also challenging.Besides,sluggish reaction kinetics at low temperatures restrict the operation of SIBs in cold climates.Herein,cross-linking nanoarchitectonics of WS_(2)/Ti_(3)C_(2)T_(x) heterojunction,featuring built-in electric field(BIEF),have been developed,employing as a model to reveal the positive effect of heterojunction design and BIEF for modifying the reaction kinetics and electrochemical activity.Particularly,the theoretical analysis manifests the discrepancy in work functions leads to the electronic flow from the electron-rich Ti_(3)C_(2)T_(x) to layered WS_(2),spontaneously forming the BIEF and“ion reservoir”at the heterogeneous interface.Besides,the generation of cross-linking pathways further promotes the transportation of electrons/ions,which guarantees rapid diffusion kinetics and excellent structure coupling.Consequently,superior sodium storage performance is obtained for the WS_(2)/Ti_(3)C_(2)T_(x) heterojunction,with only 0.2%decay per cycle at 5.0 A g^(-1)(25℃)up to 1000 cycles and a high capacity of 293.5 mA h g^(-1)(0.1A g^(-1)after 100 cycles)even at-20℃.Importantly,the spontaneously formed BIEF,accompanied by“ion reservoir”,in heterojunction provides deep understandings of the correlation between structure fabricated and performance obtained.

Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields

Molecular dynamics simulation was carried out to study the behavior of liquid 1,2-dichloroethane molecules under external electric fields including direct current field, alternating current field and positive-half-period cosin field. The maximum applied field strength was 10^8 V/m , the maximum frequency of the alternating current field and that of the positive-half-period cosine field was 10^12 Hz . The simulation revealed that the field type and field strength act on the population of the molecular configuration. In the strong direct current field, all trans forms converted completely into gauche forms. Order parameter and the correlation of the system torsion angle were also investigated. The results suggested that these two dynamical parameters depended also on the field type and the field strength. The maximum of order parameter was found to be at 0.6in the strong direct current field.

Enabling built-in electric fields on rhenium-vacancy-rich heterojunction interfaces of transition-metal dichalcogenides for pH-universal efficient hydrogen and electric energy generation

Most advanced hydrogen evolution reaction(HER)catalysts show high activity under alkaline conditions.However,the performance deteriorates at a natural and acidic pH,which is often problematic in practical applications.Herein,a rhenium(Re)sulfide–transition-metal dichalcogenide heterojunc-tion catalyst with Re-rich vacancies(NiS_(2)-ReS_(2)-V)has been constructed.The optimized catalyst shows extraordinary electrocatalytic HER performance over a wide range of pH,with ultralow overpotentials of 42,85,and 122 mV under alkaline,acidic,and neutral conditions,respectively.Moreover,the two-electrode system with NiS_(2)-ReS_(2)-V1 as the cathode provides a voltage of 1.73 V at 500 mA cm^(-2),superior to industrial systems.Besides,the open-circuit voltage of a single Zn–H_(2)O cell with NiS_(2)-ReS_(2)-V1 as the cathode can reach an impressive 90.9% of the theoretical value,with a maximum power density of up to 31.6 mW cm^(-2).Moreover,it shows remarkable stability,with sustained discharge for approximately 120 h at 10 mA cm^(-2),significantly outperforming commercial Pt/C catalysts under the same conditions in all aspects.A series of systematic characterizations and theoretical calculations demonstrate that Re vacancies on the heterojunction interface would generate a stronger built-in electric field,which profoundly affects surface charge distribution and subsequently enhances HER performance.

Catalysis Conversion Methane into C_(2) Hydrocarbons via Electric Field Enhanced Plasma

In this paper the effect of catalyst and carrier in electric field enhanced plasma on methane conversion into C2 hydrocarbons was investigated. Methane coupling reaction was studied in the system of continuous flow reactor on Ni, MoO3, MnO2 catalysts and different ZSM-5 carriers. The per pass conversion of methane can be as high as 22%, the selectivity of ethylene can be as high as 23.8%, of acetylene 60.8%, of ethane 5.4% and of total C2 hydrocarbons was more than 90%. ZSM-5-25 was the better carrier and MnO2 was the better active component. The efficiency of energy was as high as 7.81%.

Si_2O_2 molecule:structure of ground state and the excited properties under different external electric fields

Geometry and vibrational frequencies of the ground state of Si2O2 molecule are studied using density function theory （DFT） at the level of cc-pvtz and 6-311-k＋G^＊＊. It is found that the optimizing value by B31yp/cc-pvtz is closer to the experimental data. The excited properties under different external electric fields are also investigated by the time-dependent-DFT method. Transitions from the ground state of Si2O2 molecule to the first singlet state under different external electric fields can take place more easily. The corresponding absorption spectral line is about 360 nm in wavelength and the excitation energy is about 3.4 eV.

Unveiling a giant electrocaloric effect at low electric fields through continuous phase transition design

The reported electrocaloric(EC)effect in ferroelectrics is poised for application in the next generation of solidstate refrigeration technology,exhibiting substantial developmental potential.This study introduces a novel and efficient EC effect strategy in(1-x)Pb(Lu_(1/2)Nb_(1/2))O_(3)-xPbTiO_(3)(PLN-xPT)ceramics for low electric-fielddriven devices.Phase-field simulations provide fundamental insights into thermally induced continuous phase transitions,guiding subsequent experimental investigations.A comprehensive composition/temperature-driven phase evolution diagram is constructed,elucidating the sequential transformation from ferroelectric(FE)to antiferroelectric(AFE)and finally to paraelectric(PE)phases for x=0.10-0.18 components.Direct measurements of EC performance highlight x=0.16 as an outstanding performer,exhibiting remarkable properties,including an adiabatic temperature change(ΔT)of 3.03 K,EC strength(ΔT/ΔE)of 0.08 K cm kV-1,and a temperature span(Tspan)of 31℃.The superior EC effect performance is attributed to the temperature-induced FE to AFE transition at low electric fields and diffusion phase transition behavior contributing to the wide Tspan.This work provides valuable insights into developing high-performance EC effect across broad temperature ranges through the strategic design of continuous phase transitions,offering a simplified and economical approach for advancing ecofriendly and efficient solid-state cooling technologies.

Preparation of Ce^(4+),Sb^(3+)-Codoped TiO_2 Films in Electric Field Heating-Treatment

Titania is an important catalytic material for photo-catalytic applications, and the sol-gel process is one of the most appropriate technologies to prepare TiO2 thin films. In the present paper, the Ce4+ , Sb3 + -codoped TiO2 films were prepared by sol-gel method, which were heat-treated with an applied electric filed. The phase transformation behavior of Ce4+ , Sb3 + -codoped TiO2 film in the electric field heating-treatment was studied by XRD and AFM. It is found that the crystals were homogeneous and the average crystal size was about 60 nm. Studies of photo-catalytic degradation show that the photo-catalytic activity of Ce4+ , Sb3 +-codoped TiO2 films heated to 500℃in an applied electric field was higher.

Theoretical Study on Drift of Ca^(2+)Spiral Waves Controlled by Electric Field

Based on the Tang-Othmer Ca^2＋ model, the drift behavior of intracellular Ca^2＋ spiral waves under the influence of weak electric field is investigated. Numerical results show that the dependence of drift velocity of the spiral tip on dc electric field is similar to experimental observations in BZ system. When an ac electric field is applied, interesting resonant-drift phenomenon is observed with ω=2ω0. All results can be explained analytically using a proximate method.

Optimally arranged TiO_(2)@MoS_(2) heterostructures with effectively induced built-in electric field for high-performance lithium-sulfur batteries

To overcome the serious technological issues affecting lithium-sulfur(Li-S) batteries,such as sluggish sulfur redox kinetics and the detrimental shuttle effect,heterostructure engineering has been investigated as a strategy to effectively capture soluble lithium polysulfide intermediates and promote their conversion reaction by integrating highly polar metal oxides with catalytically active metals sulfides.However,to fully exploit the outstanding properties of heterostructure-based composites,their detailed structure and interfacial contacts should be designed rationally.Herein,optimally arranged TiO_(2)and MoS_(2)-based heterostructures(TiO_(2)@MoS_(2)) are fabricated on carbon cloth as a multifunctional interlayer to efficiently trap polysulfide intermediates and accelerate their redox kinetics.Owing to the synergistic effects between TiO_(2)and MoS_(2)and the uniform heterointerface distribution that induces the ideally oriented built-in electric field,Li-S batteries with TiO_(2)@MoS_(2)interlayers exhibit high rate capability(601 mA h g^(-1)at 5 C),good cycling stability(capacity-fade rate of 0.067% per cycle over 500 cycles at2 C),and satisfactory areal capacity(5.2 mA h cm^(-2)) under an increased sulfur loading of 5.2 mg cm^(-2).Moreover,by comparing with a MoS_(2)@TiO_(2)interlayer composed of reversely arranged heterostructures,the effect of the built-in electric field’s direction on the electrocatalytic reactions of polysulfide intermediates is thoroughly investigated for the first time.The superior electrocatalytic activities of the rationally arranged TiO_(2)@MoS_(2)interlayer demonstrate the importance of optimizing the built-in electric field of heterostructures for producing high-performance Li-S batteries.

Breakdown Electric Field of Hot 30% CF_3I/CO_2 Mixtures at Temperature of 300–3500 K During Arc Extinction Process

We calculated the uniform dielectric breakdown field strength of residual 30% CF3I/CO2 gas mixtures during the arc extinction process over the temperature range 300-3500 K at 0.1 MPa. The limiting reduced field strengths are decided by a balance of electron generation and loss based on chemical reactions estimated by the electron energy distribution function （EEDF）, which employs the Boltzmann equation method with two-term expanding approximation in the steady-state Townsend （SST） condition. During the insulation recovery phase, the hot CF3I/CO2 gas mixtures have maximum dielectric strength at a temperature of about 1500 K. At room temperature 300 K, the electric strength after arc extinction （90.3 Td, 1 Td=10-21 V.m2） is only 38% of the original value before arc （234.9 Td）. The adverse insulation recovery ability of CF3I/CO2 gas mixtures in arc extinction hinders its application in electric circuit breakers and other switchgears as an arc quenching and insulating medium.

Treatment time influences the effects of a low-frequency pulsed electric field on synthesis of tyrosine hydroxylase and dopamine in PC12 cells

BACKGROUND： Electromagnetic radiation can influence dopamine （DA） synthesis in brain tissues or ceils, but electromagnetic frequencies, intensities, and radiation time can produce different effects. In addition, the signal pathway by which electromagnetic radiation influences DA synthesis remains controversial. OBJECTIVE： To determine tyrosine hydroxylase （TH） expression in PC12 cells and DA levels in cell culture media after different periods of low-frequency pulsed electric field （LF-PEF） stimulation, and to determine how LF-PEF signaling stimulates TH synthesis using inhibitors. DESIGN, TIME AND SETTING： A parallel, controlled, cell experiment was performed at the Laboratory of Cell Biology, School of Life Science, East China Normal University, between January and October 2006. MATERIALS： PC12 cells were purchased from the Shanghai Institute of Biochemistry and Cell Biology, Chinese Academy of Sciences, China. Nerve growth factor was purchased from PeproTech, USA. The protein kinase A inhibitor, H-89, and mitogen-activated protein kinase kinase inhibitor, U0126, were purchased from Sigma, USA. METHODS： （1） Following routine culture in Dulbecco＇s modified eagle medium, primary PC12 cells were stimulated under LF-PEF （pulse frequency 50.Hz, pulse width 20 μs, peak field strength 1 V/m） for 5, 10, 15, 20, and 30 minutes. （2） Inhibitors （H-89 or U0126, 1 μmol/L） were added 30 minutes before LF-PEF stimulation for 10 minutes. MAIN OUTCOME MEASURES： （1） TH expression was determined by Western blot in PC12 cells at 0.5, 1,2, 3, and 4 days after LF-PEF stimulation. Similarly, DA was measured by high-performance liquid chromatography in media at 2, 3, 4, or 5 days after LF-PEE （2） TH expression was detected 1 day after H-89 or U0126 treatment and LF-PEE RESULTS： （1） Short-term LF-PEF stimulation （5 and 10 minutes） increased TH expression and media DA levels after short-term culture （2 days） （P 〈 0.01）, but both parameters decreased with longer culture （3 4 days） （P 〈 0.01）. Long-term LF-PEF stimulation （15, 20, or 30 minutes） decreased TH and DA synthesis, followed by a rapid increase （P 〈 0.01）. （2） H89 could completely inhibit TH expression in PC12 cells stimulated by LF-PEF for 10 minutes, while the inhibition rate of U0126 was 53.2%. CONCLUSION： Short-term LF-PEF first promotes then inhibits, while long-term LF-PEF first inhibits then promotes, TH and DA synthesis. LF-PEF stimulation regulates TH expression primarily by activating protein kinase A to regulate DA synthesis.

Electric-field-induced in-plane effective 90°magnetization rotation in Co2FeAl/PMN-PT structure

The in-plane effective 90°magnetization rotation of Co_(2) FeAl thin film grown on PMN-PT substrate induced by the electric field is investigated at room temperature.The magnetic hysteresis loops under different positive and negative electric fields are obtained,which reveals remanent magnetization can be mediated by the electric field.Moreover,under positive electric fields,the obvious 90°magnetization rotation can be observed,while remanent magnetization is nearly unchanged under negative electric fields.The result is consistent with the electric field dependence of effective magnetic field,which can be attributed to the piezostrain effect in Co_(2) FeAl/PMN-PT structure.In addition,the piezostrain-mediated 90°magnetization rotation can be demonstrated by the result of resonance field changing with electric field in the measurement of ferromagnetic resonance,which is promising for the design of future multiferroic devices.

Effect of Screw-Dislocation on Electrical Properties of Spiral-Type Bi2Se3 Nanoplates

We systematically investigated the electrical nanoplates through field effect transistor and properties of spiral-type and smooth Bi2Se3 conductive atomic force microscopy （CAFM） measurement. It is observed that both nanoplates possess high conductivity and show metallic-like behavior. Compared to the smooth nanoplate, the spiral-type one exhibits the higher carrier concentration and lower mobility. CAFM characterization reveals that the conductance at the screw-dislocation edge is even higher than that on the terrace, implying that the dislocation can supply excess carriers to compensate the low mobility and achieve high conductivity. The unique structure and electrical properties make the spiral-type Bi2 Se3 nanoplates a good candidate for catalysts and gas sensors.

Ab initio study offree radical underthe Si （CH3） 2O doubleexternal electric field

Infrared spectrum and NMR chemical shifts of Si (CH3)2O double free radical were calculatedemploying density functional theory(DFT) with the basis sets 6 - 311 + G(2d, p). Excited states, dipole momentand energy of Si(CH3 )2O double free radical were also calculated using time dependent density function theory(TD-DFT) with the same basis sets. It is found that the external electric field along the X,Y and Z axis affectdifferently on the excited states and other properties of Si(CH3)2O double free radical.

Crystalline Electric Field Scheme of CeRh_2 Ga

The crystalline electric field (CEF) scheme of rare earth compound CeRh_2Ga was obtained by means of fitting the temperature dependence of inverse magnetic susceptibility. The CEF analysis shows that this compound has a doublet ground state. The first and second excited CEF doublet levels are estimated to be about 56 and 937 K, respectively. The calculated results are in good agreement with experimental data.

Exchange and Crystalline Electric Field Interactions in Tm_2Fe_(14)B Compound

A series of magnetic properties of Tm_2Fe_(14)B are explained quantitatively by the calculations based on the single ion model. The magnetic properties include the temperature dependence of the spontaneous magnetization, the spin reorientation temperature and the magnetization curves along the principal crystal axes at 4.2, 100, 150 and 200 K. The values of the exchange field and the crystalline electric field parameters used in the calculations are μ_BH_(ex)(T=0 K)=135, B_2~0=1.77, B_2~2=±2.97, B_4~0=-3.06×10^(-3), B_4^(-2)=0, B_4~4=-6.82×10^(-3), B_6~0=1.05× 10^(-5), B_6^(-2)=±7.40×10^(-5), B_6~4=1.96×10^(-4), and B_6^(-6)=0 all in K unit. The magnetization processes of the Fe-and Tm-sublattices at different temperatures are analysed. The processes are characterized by the non-collinearity between the magnetic moments of the Fe-and Tm-sublattices.

Groundwater Exploration Using 2-D Geoelectrical Resistivity Imaging Technique at Sungai. Udang, Melaka

Electrical resistivity imaging surveys have been conducted in order to locate, delineate subsurface water resource and estimate its reserve. The resistivity imaging surveys carried out basically measure and map the resistivity of subsurface materials. Electrical imaging is an appropriate survey technique for areas with complex geology where the use of resistivity sounding and other techniques are unsuitable to provide detailed subsurface information. The purpose of electrical surveys is to determine the subsurface resistivity distribution by making measurements on the ground surface. The resistivity imaging measurement employing Wenner electrode configuration was carried out using an ABEM SAS 1000 terrameter and electrode selector system ES464. The field survey was conducted along four profiles which provide a continuous coverage of the resistivity imaging below surface. The surface soil material is mainly clayey silt. The results showed that the layers associated with the low resistivities （Ωm） are located at depth ranging from 2 m to 28 m. This low resistivity values are associated with zone of water saturated weathered layer and fractures. The results showed that the thickness of residual soil is about 0.5-2.55 m. Borehole data indicated that the depth of bedrock is about 10 m and the groundwater level is ranging from 8.73 m to 8.54 m.