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The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
Understanding the current-induced vibrational dynamics in molecular nanojunctions is critical for gaining insight into the stability of such systems. While it is well known that Joule heating at higher bias voltages plays an important role…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
We develop the theory of hydrodynamic electron transport in a long-range disorder potential for conductors in which the underlying electron liquid lacks Galilean invariance. For weak disorder, we express the transport coefficients of the…
The many-body ground state of a two-dimensional electron system can be tuned by Coulomb engineering through control of the dielectric environment. However, in conventional dielectrics the static permittivity is restricted to positive…
Non-equilibrium transport properties and energy conversion performance of a molecular photo-voltaic cell are analyzed using the Lindblad master equation within the open quantum systems approach. The method allows us to calculate the…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
The calculation of the nonlinear conductance of a single-molecule junction is revisited. The self energy on the junction resulting from the electron-phonon interaction has at low temperatures logarithmic singularities (in the real part) and…
We investigate measurement of electron transport in quantum dot systems by using single-electron transistor as a noninvasive detector. It is demonstrated that such a detector can operate in the ``negative-result measurement'' regime. In…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
In electrochemical systems, an understanding of the underlying transport processes is required to aid in their better design. This includes knowledge of possible near-electrode convective mixing that can enhance measured currents. Here, for…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
By using the Kubo linear response theory with the Keldysh Green function approach, we investigate the mechanism leading to the negative differential transmission in system with the equilibrium electron density much smaller than the…
We find the nonlinear conductance of a dissipative resonant level in the nonequilibrium steady state near its quantum critical point. The system consists of a spin-polarized quantum dot connected to two resistive leads that provide ohmic…
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…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
We investigate the electron transport properties of a model magnetic molecule formed by two magnetic centers whose exchange coupling can be altered with a longitudinal electric field. In general we find a negative differential conductance…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…