Simulation Of Electron Transport Research Articles

MemriSim: A theoretical framework for simulating electron transport in oxide memristors

We have developed a theoretical framework MemriSim for simulating the resistive switching behaviors of oxide memristors. MemriSim comprises two major parts, i) structural evolution of oxygen vacancies during conductive filament formation/rupture by kinetic Monte Carlo (kMC) algorithm, and ii) transport calculations based on the scenario of electron tunneling and thermionic emission with the kMC derived structures. As prototype probes, we have computed the current-voltage (I-V) curves of HfO2 and TaOx based memristors and compared the results with experimental measurements, which show perfect agreement. By tuning the physical parameters, MemriSim can describe resistive switching devices with different oxide layers and metal electrodes. In addition, the pulse transient current can also be simulated by considering the transient response of RLC circuit. The developed framework not only provides a general approach for understanding the fundamental mechanism of resistive switching in oxides, but also opens up new opportunities for designing and optimizing memristor-based architectures for nonvolatile memory, logic-in-memory and neuromorphic computing.Program summaryProgram Title: MemriSim.CPC Library link to program files: https://doi.org/10.17632/8gbbgf8z49.1Licensing provisions: GPLv2.Programming language: C++.Supplementary material: Supplementary material is available.Nature of problem: A general framework for simulating the resistive switching properties of oxide-based memristors; generate the structure of oxide layer during filament formation/rupture; calculate the I-V curves of memristive device; simulate the pulse transient current; predict the resistive switching performance of new devices.Solution method: The framework uses kMC algorithm for structural evolution, the electric field inside oxide layer is computed by the Poisson's equation, and the transport calculation is based on electron tunneling and thermionic emission.

Energy Filtering in Doping Modulated Nanoengineered Thermoelectric Materials: A Monte Carlo Simulation Approach.

Using Monte Carlo electronic transport simulations, coupled self-consistently with the Poisson equation for electrostatics, we explore the thermoelectric power factor of nanoengineered materials. These materials consist of alternating highly doped and intrinsic regions on the scale of several nanometers. This structure enables the creation of potential wells and barriers, implementing a mechanism for filtering carrier energy. Our study demonstrates that by carefully designing the nanostructure, we can significantly enhance its thermoelectric power factor compared to the original pristine material. Importantly, these enhancements stem not only from the energy filtering effect that boosts the Seebeck coefficient but also from the utilization of high-energy carriers within the wells and intrinsic barrier regions to maintain relatively high electronic conductivity. These findings can offer guidance for the design and optimization of new-generation thermoelectric materials through improvements in the power factor.

A method to accelerate computational efficiency by more than two orders of magnitude for Monte Carlo simulations of electron-solid interactions

A method has been developed to increase computational efficiency in Monte Carlo simulations of electron transport and interactions in matter. The method serves as the computational engine for the open-source code AMCSET (Aggie Monte Carlo Simulations of Electron and Ion Transport). The key is to combine n consecutive neighboring free flying distances into groups. Within each group, both flying distance and Mott scattering angles are obtained using Monte Carlo sampling under an equal energy approximation. This reduces the number of integrations of the tabulated differential Mott scattering cross-section in scattering angle selection, i.e., from 1000 to 1 if n = 1000. The method increases efficiency by more than 100 times. At the same time, the calculation still guarantees accuracy in calculating electron trajectory, excitation/ionization energy deposition, elastic scattering energy deposition, and displacement creation. For demonstration, 10 MeV electron bombardments of pure Fe with n up to 1000 are used as examples. The method, due to the availability of tabulated scattering cross-sections, is applicable for targets of the entire elemental table up to Z = 118, and for electron energies up to 900 MeV.

Perspective on Integrative Simulations of Bioenergetic Domains.

Bioenergetic processes in cells, such as photosynthesis or respiration, integrate many time and length scales, which makes the simulation of energy conversion with a mere single level of theory impossible. Just like the myriad of experimental techniques required to examine each level of organization, an array of overlapping computational techniques is necessary to model energy conversion. Here, a perspective is presented on recent efforts for modeling bioenergetic phenomena with a focus on molecular dynamics simulations and its variants as a primary method. An overview of the various classical, quantum mechanical, enhanced sampling, coarse-grained, Brownian dynamics, and Monte Carlo methods is presented. Example applications discussed include multiscale simulations of membrane-wide electron transport, rate kinetics of ATP turnover from electrochemical gradients, and finally, integrative modeling of the chromatophore, a photosynthetic pseudo-organelle.

Simulation of electron transport in a catoptric photomultiplier tube concept for large rectangular scintillator crystals

Spectroscopic scintillation detector form factors have been guided primarily by the design of commercially available photonic sensors. These devices, such as photomultiplier tubes, silicon photomultipliers, and hybrid photodetectors have underperformed in one or more areas such as size, power consumption, and resolution. A novel photomultiplier tube having a 50.8×152.4 mm2 rectangular window, utilizing a reflection-mode photocathode, and a low-gain, miniaturized dynode set is considered here to improve photosensor packaging while enabling high-efficiency, low-resolution scintillation spectroscopy with large, planar scintillators. Using a phenomenological multiphysics simulation process informed by empirical data, photoelectron collection efficiency, single-photoelectron response, electron transit time, and transit time spread have been modeled over a range of operating potentials. At 750 V between the photocathode and anode, 72.5% of photoelectrons are collected at the first dynode, and the average gain is estimated to be 805. The most probable transit time is 14.9 ns, with a transit time spread of 2.7 ns full-width at half-maximum.

Development of a Monte Carlo tool for simulating electron transport in noble liquids

This study presents a Monte Carlo simulation tool for modeling the transportation processes of thermal electrons in noble liquids, specifically focusing on liquid argon and liquid xenon. The study aims to elucidate the microscopical mechanisms governing the drift and diffusion of electrons within the context of time projection chambers (TPCs), with detailed considerations of coherent electron-atom scattering and electric field force. The simulation tool is implemented in the Geant4 framework, allowing for the exploration of electron transport parameters, including drift velocity, longitudinal diffusion coefficient, and transverse diffusion coefficient. The simulation is validated by comparing its results for drift velocity and diffusion coefficients with experimental measurements, revealing reasonable agreement in the low to moderate electric field ranges. Discrepancies between the simulation and experimental measurements are discussed, emphasizing the necessity for enhanced cross-section calculations and high-precision sampling. Despite certain limitations, the simulation tool provides valuable insights into electron transport in noble liquids, establishing a foundation for future enhancements and applications in various research areas

Series representation of differential elastic scattering cross section for electrons: Applications in theoretical models of electron transport in condensed matter

Series representation of differential elastic scattering cross section for electrons: Applications in theoretical models of electron transport in condensed matter

The simulation of electron transport of dielectric materials under high-energy electron storms?

When the space high-energy electron storm is generated in the Space Solar Power Station, the high voltage biased on the dielectric materials is a key factor affecting the deep charging process. In this work, the electron transport process in poly-ether-ether-ketone flat plates has been studied by the Geant4 simulation. It is found that the trapped charge density enhances 2-3 orders of magnitude under high-energy electron storms and that the trapped charge density gradually increases with the increase of the radiation time. The number of electrons deposited and charge migration decreases as the shielding thickness increases, while the trapped charge density decreases significantly and its spatial distribution gradually changes to a concave distribution.

Electron transfer efficiency in liquid xenon across THGEM holes

Dual-phase liquid-xenon time projection chambers (LXe TPCs) deploying a few tonnes of liquid are presently leading the search for WIMP dark matter. Scaling these detectors to 10-fold larger fiducial masses, while improving their sensitivity to low-mass WIMPs presents difficult challenges in detector design. Several groups are considering a departure from current schemes, towards either single-phase liquid-only TPCs, or dual-phase detectors where the electroluminescence region consists of patterned electrodes. Here, we discuss the possible use of Thick Gaseous Electron Multipliers (THGEMs) coated with a VUV photocathode and immersed in LXe as a building block in such designs. We focus on the transfer efficiencies of ionization electrons and photoelectrons emitted from the photocathode through the electrode holes and show experimentally that efficiencies approaching 100% can be achieved with realistic voltage settings. The observed voltage dependence of the transfer efficiencies is consistent with electron transport simulations once diffusion and charging-up effects are included.

Tunable ohmic van der Waals-type contacts in monolayer C3N field-effect transistors.

Monolayer (ML) C3N, a novel two-dimensional flat crystalline material with a suitable bandgap and excellent carrier mobility, is a prospective channel material candidate for next-generation field-effect transistors (FETs). The contact properties of ML C3N-metal interfaces based on FETs have been comprehensively investigated with metal electrodes (graphene, Ti2C(OH/F)2, Zr2C(OH/F)2, Au, Ni, Pd, and Pt) by employing ab initio electronic structure calculations and quantum transport simulations. The contact properties of ML C3N are isotropic along the armchair and zigzag directions except for the case of Au. ML C3N establishes vertical van der Waals-type ohmic contacts with all the calculated metals except for Zr2CF2. The ML C3N-graphene, -Zr2CF2, -Ti2CF2, -Pt, -Pd, and -Ni interfaces form p-type lateral ohmic contacts, while the ML C3N-Ti2C(OH)2 and -Zr2C(OH)2 interfaces form n-type lateral ohmic contacts. The ohmic contact polarity can be regulated by changing the functional groups of the 2D MXene electrodes. These results provide theoretical insights into the characteristics of ML C3N-metal interfaces, which are important for choosing suitable electrodes and the design of ML C3N devices.

Ohmic contact in two-dimensional WS2/Hf2CX2 (X = F/OH) and WS2/graphene/Hf2C heterojunctions

Low-resistance Ohmic contacts are the key to improving the performance of electronic devices. By performing ab initio electronic calculations and quantum transport simulations, we systematically investigate the contact types of the original WS2/Hf2C, the functionalized WS2/Hf2CX2 (X = F/OH), and the graphene-doped WS2/graphene/Hf2C heterojunctions. The obtained results suggest that the strong interfacial coupling occurs in the WS2/Hf2C system, leading to the metallization of the WS2 layer. Functionalization of the Hf2C layer can significantly weaken the interlayer interactions. Thus, the semiconductor characteristics of the WS2 layer can be maintained in the WS2/Hf2CX2 (X = F/OH) and WS2/graphene/Hf2C heterojunctions. Stable Ohmic contacts are formed in these heterojunctions. The heights of the vertical electron Schottky barrier are −0.13 eV, −0.43 eV, and −0.12 eV for WS2/Hf2CF2, WS2/Hf2C(OH)2, and WS2/graphene/Hf2C, respectively. Based on these heterojunctions, we construct a two-probe field-effect transistor model and explore its quantum transport properties. In the lateral direction, all systems form n-type Schottky contacts. This investigation provides a basis for the selection of electrode materials based on WS2 devices.

TRANSLATE - a Monte Carlo simulation of electron transport in liquid argon

The microphysics of electron and photon propagation in liquid argon is a key component of detector design and calibrations needed to construct and perform measurements within a wide range of particle physics experiments. As experiments grow in scale and complexity, and as the precision of their intended measurements increases, the development of tools to investigate important microphysics effects impacting such detectors becomes necessary. In this paper we present a new time-domain Monte Carlo simulation of electron transport in liquid argon. The simulation models the TRANSport in Liquid Argon of near-Thermal Electrons (TRANSLATE) with the aim of providing a multi-purpose software package for the study and optimization of detector environments, with a particular focus on ongoing and next generation liquid argon neutrino experiments utilizing the time projection chamber technology. TRANSLATE builds on previous work of Wojcik and Tachiya, amongst others, introducing additional processes, including ionization, thus modeling the full range of drift electron scattering interactions. The simulation is validated by benchmarking its performance with swarm parameters from data collected in experimental setups operating in gas and liquid. Program summaryProgram Title:TRANSLATECPC Library link to program files:https://doi.org/10.17632/v3tr6xp53h.1Developer's repository link:https://github.com/davidc1/TRANSLATELicensing provisions: GNU General Public License 3.0Programming language: C▪, pythonExternal routines/libraries used: make, cmake (required), ipython notebook (optional)Nature of problem: Simulation of electron-argon scattering events at energies of 10−3−103 eVSolution method: Monte Carlo time-domain transport of electrons simulating momentum transfer, excitations, and ionization interaction modes utilizing input single and double-differential cross sections.Additional comments including restrictions and unusual features: Effects of ion space-charge or recombination with positive argon ions are not included.

Simulation of electron transport and secondary emission in a photomultiplier tube and experimental validation

The electron amplification and transport within a photomultiplier tube (PMT) has been investigated by developing an in-house Monte Carlo simulation code. The secondary electron emission in the dynodes is implemented via an effective electron model and the Modified Vaughan’s model, whereas the transport is computed with the Boris leapfrog algorithm. The PMT gain, rise time and transit time have been studied as a function of supply voltage and external magnetostatic field. A good agreement with experimental measurements using a Hamamatsu R13408-100 PMT was obtained. The simulations have been conducted following different treatments of the underlying geometry: three-dimensional, two-dimensional and intermediate (2.5D). The validity of these approaches is compared. The developed framework will help in understanding the behavior of PMTs under highly intense and irregular illumination or varying external magnetic fields, as in the case of prompt gamma-ray measurements during pencil-beam proton therapy; and aid in optimizing the design of voltage dividers with behavioral circuit models.

Isotropic Contact Properties in Monolayer GeAs Field-Effect Transistors

Owing to the tunable bandgap and high thermodynamic stability, anisotropic monolayer (ML) GeAs have arisen as an attractive candidate for electronic and optoelectronic applications. The contact properties of ML GeAs with 2D metal (graphene, Ti2CF2, V2CF2, and Ti3C2O2) and Cu electrodes are explored along two principal axes in field-effect transistors (FET) by employing ab initio electronic structure calculations and quantum transport simulations. Weak van der Waals interactions are found between ML GeAs and the 2D metal electrodes with the band structure of ML GeAs kept the same, while there is a strong interaction between ML GeAs and the Cu metal electrode, resulting in the obvious hybridization of the band structure. Isotropic contact properties are seen along the two principal directions. P-type lateral Schottky contacts are established in ML GeAs FETs with Ti3C2O2, graphene, and Ti2CF2 metals, with a hole Schottky barrier height (SBH) of 0.12 (0.20), 0.15 (0.11), and 0.29 (0.21) eV along the armchair (zigzag) direction, respectively, and an n-type lateral Schottky contact is established with the Cu electrode with an electron SBH of 0.64 (0.57) eV. Surprisingly, ML GeAs forms ideal p-type Ohmic contacts with the V2CF2 electrode. The results provide a theoretical foundation for comprehending the interactions between ML GeAs and metals, as well as for designing high-performance ML GeAs FETs.

Interfacial electronic states and self-formed asymmetric Schottky contacts in polar α-In2Se3/Au contacts

In recent years, the two-dimensional (2D) semiconductor α-In2Se3 has great potential for applications in the fields of electronics and optoelectronics due to its spontaneous iron electrolysis properties. Through ab initio electronic structure calculations and quantum transport simulations, the interface properties and transport properties of α-In2Se3/Au contacts with different polarization directions are studied, and a two-dimensional α-In2Se3 asymmetric metal contact design is proposed. When α-In2Se3 is polarized upward, it forms an n-type Schottky contact with Au. While when α-In2Se3 is polarized downward, it forms a p-type Schottky contact with Au. More importantly, significant rectification effect is found in the asymmetric Au/α-In2Se3/Au field-effect transistor. The carrier transports under positive and negative bias voltages are found to be dominated by thermionic excitation and tunneling, respectively. These findings provide guidance for the further design of 2D α-In2Se3-based transistors.

Hybrid Fluid Model for Calculating Electron Transport in Air in Strong Electric Fields

The hybrid fluid model for calculating electron transport in air is presented. Within the model, the transport of electrons with energies less than 300 eV is calculated based on the drift-diffusion equation, and in the high-energy range, it is calculated using a set of multigroup equations for the first two moments of the electron distribution function: the balance equations for concentrations and electron flux densities. The hybrid model presented is intended to be used for numerical simulations of electric discharge processes in air proceeding with the participation of runaway electrons. The results of numerical simulations of electron transport in air in homogeneous and inhomogeneous electric fields, which were performed using the hybrid model, were compared with the corresponding results of simulations obtained using the Monte Carlo method.

Stochastic simulation of electron transport in a strong electrical field in low-dimensional heterostructures

Abstract In this paper we develop a stochastic simulation algorithm for electron transport in a DA-pHEMT heterostructure. Mathematical formulation of the problem of electron gas transport in the heterostructure in the form of a coupled system of Poisson, Schrödinger and kinetic Boltzmann equations is given. A Monte Carlo model of electron transport in DA-pHEMT heterostructures which accounts for multivalley parabolic band structure, as well as relevant formulas for calculating electron scattering rates and scattering phase functions on polar optical, intervalley phonons and on impurities are developed. The results of a computational experiment involving the solution of the system of Poisson–Schrödinger–Boltzmann equations for the AlGaAs/GaAs/InGaAs/GaAs/AlGaAs heterostructure are presented. The distribution of electrons by energy subband in the main and satellite valleys and the field dependences of the electron drift velocity in each valley are calculated. It was discovered that there is no spatial transfer of electrons into wide-gap AlGaAs layers due to high barriers created by modulated-doped impurities. A comparative analysis of the electron drift velocities in the studied DA-pHEMT heterostructures and in the unstrained layer of the InGaAs is given.

MATOQ: a Monte Carlo simulation of electron transport in environmental-friendly gas mixtures for Resistive Plate Chambers

The increasing interest in environmental-friendly gas mixtures for gaseous particle detectors, especially tetrafluoropropene-based gas mixtures for Resistive Plate Chambers (RPCs), has prompted in recent years the need for simulating electron transport coefficients and reaction rates in these mixtures. MATOQ is a Monte Carlo simulation program that calculates electron transport parameters, specifically designed for studying and optimizing environmental-friendly gas mixtures for RPCs. Unlike other existing codes, MATOQ allows for the simulation of electron avalanches by including the effect of space charge electric field, which can significantly impact the avalanche evolution in gaseous detectors such as RPCs. After the validation of the MATOQ simulation in the temporal and spatial growth configurations, we present the electron transport coefficients and the reaction rates in tetrafluoropropene-based gas mixtures, which may represent a valid alternative to the standard gas mixtures currently used for RPCs.

Special issue on ab initio simulations of electron and phonon transport in nanostructures

Special issue on ab initio simulations of electron and phonon transport in nanostructures

Graphical Visualisation of the MCNP Mesh Tally File

This paper presents an updated version of the MTV3D (Mesh Tally Visualization in 3D) program with Windows graphical user interface for visualization of the MCNP-based mesh tally files. Several improvements over the previous program version are addressing better figure export functionality ("Save as" option), switching between linear and logarithmic values on axes, dynamic figure scaling in active window, inversion of relative errors from “max” to “min” values, etc. MCNP is a well known and widely used general purpose Monte Carlo computer code for neutron, photon and electron transport simulation through arbitrary three-dimensional configurations. An important feature of the MCNP code is a graphical display of the simulation model using auxiliary program, such as X-window server, which is useful for geometry error-checking during model setup and visualisation of Monte Carlo results from a mesh tally file (i.e. meshtal file) over a structured xyz mesh. Such inspection of the model is useful for the end user, providing an insight of the Monte Carlo convergence process in a phase space and effectiveness of the selected variance reduction parameters in shielding calculations. Basic features and functionalities of the updated MTV3D program are presented on some selected hybrid-shielding problems involving ADVANTG3.0.3 and MCNP6.1.1b codes.