Related papers: First-principles investigation of transient curren…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…
Confined nanoscale spaces, electric fields and tunneling currents make the molecular electronic junction an experimental device for the discovery of new, out-of-equilibrium chemical reactions. Reaction-rate theory for current-activated…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
Through the Non-Equilibrium Green's Function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simulation of realistically sized devices under the NEGF…
In this work, we investigate the transport phenomena in compound semiconductor material based buried channel Quantum Well MOSFET with a view to developing a simple and effective model for the device current. Device simulation has been…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
By carrying out density functional theory (DFT) analysis within the Keldysh non-equilibrium Green's function (NEGF) framework, we investigate the quantum transport properties of Au-C60-Au molecular junctions from the first principles. We…
Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational…
Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
A theoretical understanding of the experimental electronic transport phenomena in gas sensors based on DNA functionalized graphene is presented by quantitatively investigating the time-dependent electronic transport in these devices using…