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The Landauer formula provides a general scattering formulation of electrical conduction. Despite its utility, it has been mainly applied to the linear-response regime, and a scattering theory of nonlinear response has yet to be fully…
We report on the charge carrier dynamics in single lateral quantum dot molecules and the effect of an applied electric field on the molecular states. Controllable electron tunneling manifests itself in a deviation from the typical excitonic…
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.…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…
Flat band moir\'e graphene systems have emerged as a quintessential platform to investigate correlated phases of matter. A plethora of interaction-driven ground states have been proposed, and yet despite extensive experimental effort, there…
The transient evolution of carriers in an intrinsic graphene under ultrafast excitation, which is caused by the collisionless interband transitions, is studied theoretically. The energy relaxation due to the quasielastic acoustic phonon…
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 inelastic scattering of electrons which carry current through a single-molecule junction is modeled by a quantum dot, coupled to electron reservoirs via two leads. When the electron is on the dot, it is coupled to a single harmonic…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
We employ the formalism of bond currents, expressed in terms of the nonequilibrium Green functions, to image the charge flow between two sites of the honeycomb lattice of graphene ribbons of few nanometers width. In sharp contrast 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…
It has been observed in fossil tracks and experiments in the layered silicate mica muscovite the transport of charge through the cation layers sandwiched between the layers of tetrahedra-octahedra-tetrahedra. A classical model for the…
Traditional theories of electron transport in crystals are based on the Boltzmann equation and do not capture physics arising from quantum coherence. We introduce a transport formalism based on ''orbital Wigner functions'', which accurately…
The interplay between electronic interactions and disorder is neglected in the conventional Boltzmann theory of transport, yet can play an essential role in determining the resistivity of unconventional metals. When quasiparticles are…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
We consider electronic transport through a single-molecule junction where the molecule has a degenerate spectrum. Unlike previous transport models, and theories a rate-equations description is no longer possible, and the quantum coherences…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
The electron transport between two zigzag graphene nanoribbons (ZGNRs) connected by carbon atomic chains has been investigated by the nonequilibrium Green's function method combined with the density functional theory. The symmetry of the…