相关论文: Boosting current-induced molecular dynamics with m…
Recently using Particle-In-Cell simulations i.e. in the kinetic plasma description Tsiklauri et al. and G\'enot et al. reported on a discovery of a new mechanism of parallel electric field generation, which results in electron acceleration.…
Molecular-scale diodes made from self-assembled monolayers (SAMs) could complement silicon-based technologies with smaller, cheaper, and more versatile devices. However, advancement of this emerging technology is limited by insufficient…
We present a detailed study of the non-linear thermoelectric properties of a molecular junction, represented by a dissipative Anderson-Holstein model. A single orbital level with strong Coulomb interaction is coupled to a localized…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
The recent progress in high-resolution transmission electron microscopy (HRTEM) has given rise to the possibility of in situ observations of nanostructure transformations and chemical reactions induced by electron irradiation. In this…
In recent years, there has been an increasing interest in nanoelectromechanical devices, current-driven quantum machines, and the mechanical effects of electric currents on nanoscale conductors. Here, we carry out a thorough study of the…
We present the implementation and application of a multiphysics simulation technique to carrier dynamics under electromagnetic excitation in supported two-dimensional electronic systems. The technique combines ensemble Monte Carlo (EMC) for…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
Spatial manipulation of current flow in graphene could be achieved through the use of a tilted pn junction. We show through numerical simulation that a pseudo-Hall effect (i.e. non-equilibrium charge and current density accumulating along…
Hydrodynamic transport effectively describes the collective dynamics of fluids with well-defined thermodynamic quantities. With enhanced electron-electron interactions at elevated temperatures, the collective behavior of electrons in…
Thermocurrent flowing through a single-molecule device contains valuable information about the quantum properties of the molecular structure and, in particular, on its electronic and phononic excitation spectra, and entropy. Furthermore,…
Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about $10^{-4}$ electrons per unit cell), these systems realize…
Electronic current densities can reach extreme values in highly conducting nanostructures where constrictions limit current. For bias voltages on the 1 volt scale, the highly non-equilibrium situation can influence the electronic density…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodic chain of identical interacting hydrogen-like…
Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…