Molecular properties and potential energy function model of BH under external electric field

Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.

The Analytical Potential Energy Function of NH Radical Molecule in External Electric Field

The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.

Guided motion of short carbon nanotube driven by non-uniform electric field

The molecular dynamics simulations are performed to show that in aque- ous environments, a short single-walled carbon nanotube （SWCNT） guided by a long SWCNT, either inside or outside the longer tube, is capable of moving along the nanotube axis unidirectionally in an electric field perpendicular to the carbon nanotube （CNT） axis with the linear gradient. The design suggests a new way of molecule transportation or mass delivery. To reveal the mechanism behind this phenomenon, the free energy profiles of the system are calculated by the method of the potential of mean force （PMF）.

SOLPS-ITER drift modeling of neon impurity seeded plasmas in EAST with favorable and unfavorable toroidal magnetic field direction

To better understand divertor detachment and asymmetry in the Experimental Advanced Superconducting Tokamak(EAST),drift modeling via the comprehensive edge plasma code SOLPS-ITER of neon impurity seeded plasmas in favorable/unfavorable toroidal magnetic field(BT)has been performed.Firstly,electrostatic potential/field(f/E)distribution has been analyzed,to make sure that f and E are correctly described and to better understand drift-driven processes.After that,drift effects on divertor detachment and asymmetry have been focused on.In accordance with the corresponding experimental observations,simulation results demonstrate that in favorable BTthe onset of detachment is highly asymmetric between the inner and outer divertors;and reversing BT can significantly decrease the magnitude of in-out asymmetry in the onset of detachment,physics reasons for which have been explored.It is found that,apart from the well-known E×B drift particle flow from one divertor to the other through the private flux region,scrape-off layer(SOL)heat flow,which is much more asymmetrically distributed between the high field side and low field side for favorable BTthan that for unfavorable B_T,is also a critical parameter affecting divertor detachment and asymmetry.During detachment,upstream pressure(P_u)reduction occurs and tends to be more dramatical in the colder side than that in the hotter side.The convective SOL heat flow,emerging due to in-out asymmetry in P_u reduction,is found to be critical for understanding divertor detachment and asymmetry observed in EAST.To better understand the calculated drastic power radiation in the core and upstream SOL,drift effects on divertor leakage/retention of neon in EAST with both BTdirections have been addressed for the first time,by analyzing profile of poloidal neon velocity and that of neon ionization source from atoms.This work can be a reference for future numeric simulations performed more closely related to experimental regimes.

Analytical modeling and simulation of germanium single gate silicon on insulator TFET

This paper proposes a new two dimensional（2D） analytical model for a germanium（Ge） single gate silicon-on-insulator tunnel field effect transistor（SG SOI TFET）. The parabolic approximation technique is used to solve the 2D Poisson equation with suitable boundary conditions and analytical expressions are derived for the surfacepotential,theelectricfieldalongthechannelandtheverticalelectricfield.Thedeviceoutputtunnellingcurrent is derived further by using the electric fields. The results show that Ge based TFETs have significant improvements inon-currentcharacteristics.Theeffectivenessoftheproposedmodelhasbeenverifiedbycomparingtheanalytical model results with the technology computer aided design（TCAD） simulation results and also comparing them with results from a silicon based TFET.

Simulating and modeling the breakdown voltage in a semi-insulating GaAs P^+N junction diode

This work aims to determine the characteristic PN junction diode, subject to a reverse polarization, while I （breakdown voltage） of the inverse current in a GaAs specifying the parameters that influence the breakdown voltage of the diode. In this work, we simulated the behavior of the ionization phenomenon by impact breakdown by avalanche of the PN junctions, subject to an inverse polarization. We will take into account both the trapping model in a stationary regime in the P＋N structure using like material of basis the Ⅲ-Ⅴ compounds and mainly the GaAs semi-insulating in which the deep centers have in important densities. We are talking about the model of trapping in the space charge region （SCR） and that is the trap density donor and acceptor states. The carrier crossing the space charge region （SCR） of W thickness creates N electron-hole pairs： for every created pair, the electron and the hole are swept quickly by the electric field, each in an opposite direction, which comes back, according to an already accepted reasoning, to the crossing of the space charge region （SCR） by an electron or a hole. So the even N pair created by the initial particle provoke N2 ionizations and so forth. The study of the physical and electrical behaviour of semiconductors is based on the influence of the presence of deep centers on the characteristic I（V） current-tension, which requires the calculation of the electrostatic potential, the electric field, the integral of ionization, the density of the states traps, the diffusion current of minority in the regions （1） and （3）, the current thermal generation in the region （2）, the leakage current in the surface, and the breakdown voltage.