相关论文: Non-equilibrium transport with self-consistent ren…

We consider the nonequilibrium quantum vibrations of a molecule clamped between two macroscopic leads in a current-carrying state at finite voltages. Our approach is based on the nonequilibrium Green function technique and the…

We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…

The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…

Quantum interference effects and decoherence mechanisms in single-molecule junctions are analyzed employing a nonequilibrium Green's function approach. Electrons tunneling through quasi-degenerate states of a nanoscale molecular junction…

Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…

Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…

Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…

A detailed investigation of the non-equilibrium steady-state electric and thermoelectric transport properties of a quantum dot coupled to the normal metallic and s-wave superconducting reservoirs (N-QD-S) are provided within the Coulomb…

Nonlinear charge transport in strongly coupled semiconductor superlattices is described by Wigner-Poisson kinetic equations involving one or two minibands. Electron-electron collisions are treated within the Hartree approximation whereas…

Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…

Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…

We present self-consistent calculations of electron transport in graphene nanoconstrictions within the Hartree approximation. We consider suspended armchair ribbons with V-shaped constrictions having perfect armchair or zigzag edges as well…

Semiconductor-superconductor hybrid systems provide a promising platform for hosting unpaired Majorana fermions towards the realisation of fault-tolerant topological quantum computing. In this study, we employ the Keldysh Non-Equilibrium…

Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule…

The spin-resolved thermoelectric transport properties of correlated nanoscale junctions, consisting of a quantum dot/molecule asymmetrically coupled to external ferromagnetic contacts, are studied theoretically in the far-from-equilibrium…

We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…

The eigenstates of an isolated nanostructure may get mixed by the coupling to external leads. This effect is the stronger, the smaller the level splitting on the dot and the larger the broadening induced by the coupling to the leads. We…

We present numerical studies of conduction in graphene nanoribbons with reconstructed edges based on the standard tight-binding model of the graphene and the extended Huckel model of the reconstructed defects. We performed atomic geometry…

We show that a tight-binding one-dimensional chain composed of interacting and non-interacting atomic sites can exhibit multiple mobility edges at different values of carrier energy in presence of external electric field. Within a mean…

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…