Related papers: First-principles molecular transport calculation f…
Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…
Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with…
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
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 study electron transport in polycyclic hydrocarbon molecules attached to two semi-infinite one-dimensional metallic electrodes by the use of Green's function formalism. Parametric calculations based on the tight-binding framework are…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
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…
We study the performance of two different electrode models in quantum transport calculations based on density functional theory: Parametrized Bethe lattices and quasi-one dimensional wires or nanowires. A detailed account of implementation…
Many-body transport has emerged as an efficient tool for understanding interaction effects in quantum materials with a multi-band electronic structure. This paper proposes a formula for the two-particle transmission coefficient for…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
Electron transport in periodic quantum dot arrays in the presence of interactions with phonons was investigated using the formalism of nonequilibrium Green's functions. The self-consistent Born approximation was used to model the…
Spin-dependent electronic transport through a quantum dot side-coupled to two quantum dots and attached to ferromagnetic leads with collinear (parallel and antiparallel) magnetizations is analyzed theoretically. The intra-dot Coulomb…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
We consider nonequilibrium transport in a simple chain of identical mechanical cells in which particles move around. In each cell, there is a rotating disc, with which these particles interact, and this is the only interaction in the model.…
The anisotropic charge carrier mobilities of two phenancene series compounds such as dibenzo[a,c]picene (DBP) and tribenzo[a,c,k]tetraphene (TBT) is investigated based on the first-principle calculations and Marcus-Hush theory. The…
This work is the first step towards understanding thermionic transport properties of graphene/phosphorene/graphene van der Waals heterostructures in contact with gold electrodes by using density functional theory based first principles…