Related papers: Quantum interference effects in electron transport…
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…
We report density-functional theory (DFT), atomistic simulations of the non-equilibrium transport properties of carbon nanotube (CNT) field-effect transistors (FETs). Results have been obtained within a self-consistent approach based on the…
We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
Based on tight-binding model and a generalized Green's function method in Landauer-B\"uttiker formalism, the effects of quantum interference (QI) on the noise power and Fano factor of an armchair graphene nanoribbon (aGNR) sandwiched…
The quantum interference and orbital filling effects on the thermoelectric (TE) properties of quantum dot molecules with high figure of merit are illustrated via the full solution to the Hubbard- Anderson model in the Coulomb blockade…
Using exact-diagonalization techniques supplemented by a Dyson equation embedding procedure, the transport properties of multilevel quantum dots are investigated in the Kondo regime. The conductance can be decomposed into the contributions…
The description of quantum transport in a quadruple quantum-dot structure (QQD) is proposed taking into account the Coulomb correlations and nonzero bias voltages. To achieve this goal the combination of nonequilibrium Green's functions and…
We present analytical and numerical investigation of spectral and transport properties of a quadruple quantum-dot (QQD) structure which is one of the popular low-dimensional systems in the context of fundamental quantum physics study,…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
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…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
In this work we study the role of bound electrons in quantum transport. The partition-free approach by Cini is combined with time-dependent density functional theory (TDDFT) to calculate total currents and densities in interacting systems.…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
In this paper we study the interplay between interference effects in quantum dots (manifested through the appearance of Fano resonances in the conductance), and interactions taken into account in the self-consistent Hartree-Fock…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
Quantum interference, be it destructive or constructive, has a substantial influence on the magnitude of molecular conductance and consequently there is significant interest in predicting these effects. It is commonly thought that…
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…