scholarly journals Monte Carlo Study of Electronic Transport in Monolayer InSe

Materials ◽  
2019 ◽  
Vol 12 (24) ◽  
pp. 4210 ◽  
Author(s):  
Sanjay Gopalan ◽  
Gautam Gaddemane ◽  
Maarten L. Van de Put ◽  
Massimo V. Fischetti
Keyword(s):  
Monte Carlo ◽  
Long Range ◽  
Electron Mobility ◽  
Short Range ◽  
Field Effect Transistors ◽  
2D Materials ◽  
Matrix Elements ◽  
Electronic Band ◽  
Low Field ◽  
Wide Range

The absence of a band gap in graphene makes it of minor interest for field-effect transistors. Layered metal chalcogenides have shown great potential in device applications thanks to their wide bandgap and high carrier mobility. Interestingly, in the ever-growing library of two-dimensional (2D) materials, monolayer InSe appears as one of the new promising candidates, although still in the initial stage of theoretical studies. Here, we present a theoretical study of this material using density functional theory (DFT) to determine the electronic band structure as well as the phonon spectrum and electron-phonon matrix elements. The electron-phonon scattering rates are obtained using Fermi’s Golden Rule and are used in a full-band Monte Carlo computer program to solve the Boltzmann transport equation (BTE) to evaluate the intrinsic low-field mobility and velocity-field characteristic. The electron-phonon matrix elements, accounting for both long- and short-range interactions, are considered to study the contributions of different scattering mechanisms. Since monolayer InSe is a polar piezoelectric material, scattering with optical phonons is dominated by the long-range interaction with longitudinal optical (LO) phonons while scattering with acoustic phonons is dominated by piezoelectric scattering with the longitudinal (LA) branch at room temperature (T = 300 K) due to a lack of a center of inversion symmetry in monolayer InSe. The low-field electron mobility, calculated considering all electron-phonon interactions, is found to be 110 cm2V−1s−1, whereas values of 188 cm2V−1s−1 and 365 cm2V−1s−1 are obtained considering the long-range and short-range interactions separately. Therefore, the calculated electron mobility of monolayer InSe seems to be competitive with other previously studied 2D materials and the piezoelectric properties of monolayer InSe make it a suitable material for a wide range of applications in next generation nanoelectronics.

Monte Carlo methods for the study of cation ordering in minerals

2001 ◽  
Vol 65 (2) ◽  
pp. 221-248 ◽  
Author(s):  
M. C. Warren ◽  
M. T. Dove ◽  
E. R. Myers ◽  
A. Bosenick ◽  
E. J. Palin ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Long Range ◽  
Monte Carlo Methods ◽  
Disordered Systems ◽  
Short Range ◽  
Short Range Order ◽  
Parallel Computers ◽  
Cation Ordering

AbstractThis paper reviews recent applications of Monte Carlo methods for the study of cation ordering in minerals. We describe the program Ossia99, designed for the simulation of complex ordering processes and for use on parallel computers. A number of applications for the study of long-range and short-range order are described, including the use of the Monte Carlo methods to compute quantities measured in an NMR experiment. The method of thermodynamic integration for the determination of the free energy is described in some detail, and several applications of the method to determine the thermodynamics of disordered systems are outlined.

Handling Electrostatic Interactions in Molecular Simulations: A Systematic Study

2008 ◽  
Vol 73 (4) ◽  
pp. 481-506 ◽  
Author(s):  
Jiří Kolafa ◽  
Filip Moučka ◽  
Ivo Nezbeda
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Short Range ◽  
Ewald Summation ◽  
Field Methods ◽  
Reaction Field ◽  
Lennard Jones ◽  
Dynamics Simulations

Two qualitatively different models with strong long-range electrostatic interactions, Lennard-Jones diatomics with an embedded dipole moment and TIP4P/2005 water, are considered in extensive Monte Carlo and molecular dynamics simulations to systematically study the differences in results caused by different treatments of the long-range electrostatic interactions. In addition to the standard Ewald summation and reaction field methods, we consider also two variants of short-range approximations. Both thermodynamic and structural properties, and both homogeneous and inhomogeneous phases are considered. It is shown that the accuracy of the short-range approximations with carefully selected parameters may be sufficient for a number of applications; however, in some cases one can encounter accuracy limits or structural or other artifacts.

A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional

2018 ◽  
Vol 20 (13) ◽  
pp. 8999-9005 ◽  
Author(s):  
Subrata Jana ◽  
Prasanjit Samal
Keyword(s):  
Solid State ◽  
Long Range ◽  
Short Range ◽  
Density Functionals ◽  
Hybrid Functional ◽  
Hartree Fock ◽  
Wide Range

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately.

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Band Gap ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Building Blocks ◽  
Machine Learning Techniques ◽  
Interlayer Distance ◽  
Computational Screening ◽  
Wide Range

Materials constructed from different van der Waals two-dimensional (2D) heterostructures offer a wide range of benefits, but these systems have been little studied because of their experimental and computational complextiy, and because of the very large number of possible combinations of 2D building blocks. The simulation of the interface between two different 2D materials is computationally challenging due to the lattice mismatch problem, which sometimes necessitates the creation of very large simulation cells for performing density-functional theory (DFT) calculations. Here we use a combination of DFT, linear regression and machine learning techniques in order to rapidly determine the interlayer distance between two different 2D heterostructures that are stacked in a bilayer heterostructure, as well as the band gap of the bilayer. Our work provides an excellent proof of concept by quickly and accurately predicting a structural property (the interlayer distance) and an electronic property (the band gap) for a large number of hybrid 2D materials. This work paves the way for rapid computational screening of the vast parameter space of van der Waals heterostructures to identify new hybrid materials with useful and interesting properties.

Monte Carlo calculation of the energy parameters and spatial distribution of the cathodic arc ions while passing through the macro-particles filters

2018 ◽  
Vol 1 (1) ◽  
pp. 30-34 ◽  
Author(s):  
Alexey Chernogor ◽  
Igor Blinkov ◽  
Alexey Volkhonskiy
Keyword(s):  
Magnetic Field ◽  
Mass Transfer ◽  
Monte Carlo ◽  
Monte Carlo Calculation ◽  
Inhomogeneous Magnetic Field ◽  
Flow Energy ◽  
Wide Range ◽  
Field Concentrator ◽  
Cathodic Arc ◽  
The Magnetic Field

The flow, energy distribution and concentrations profiles of Ti ions in cathodic arc are studied by test particle Monte Carlo simulations with considering the mass transfer through the macro-particles filters with inhomogeneous magnetic field. The loss of ions due to their deposition on filter walls was calculated as a function of electric current and number of turns in the coil. The magnetic field concentrator that arises in the bending region of the filters leads to increase the loss of the ions component of cathodic arc. The ions loss up to 80 % of their energy resulted by the paired elastic collisions which correspond to the experimental results. The ion fluxes arriving at the surface of the substrates during planetary rotating of them opposite the evaporators mounted to each other at an angle of 120° characterized by the wide range of mutual overlapping.

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