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This tutorial outlines the basic theoretical concepts and tools which underpin the fundamentals of phase-coherent electron transport through single molecules. The key quantity of interest is the transmission coefficient T(E), which yields…
Quantum interference (QI) can strongly enhance thermoelectric response, with higher-order "supernodes" predicted to yield scalable gains in thermopower and efficiency. A central question, however, is whether such features are intrinsically…
If simple guidelines could be established for understanding how quantum interference (QI) can be exploited to control the flow of electricity through single molecules, then new functional molecules, which exploit room-temperature QI could…
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…
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…
Quasiparticle interference imaging (QPI) provides a route to characterize electronic structure from real space images acquired using scanning tunneling microscopy. It emerges due to scattering of electrons at defects in the material. The…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
Bottom-up on-surface synthesis enables the fabrication of carbon nanostructures with atomic precision. Good examples are graphene nanoribbons (GNRs), 1D conjugated polymers, and nanoporous graphenes (NPGs), which are gathering increasing…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…
We study all-carbon-hydrogen molecular transistors where zigzag graphene nanoribbons play the role of three metallic electrodes connected to a ring-shaped 18-annulene molecule. Using the nonequilibrium Green function formalism combined with…
Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and…
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…
We make a systematic theoretical analysis on the quantum interference (QI) effects in various fast-light media (including gain-assisted $N$, gain-assisted ladder-I, and gain-assisted ladder-II atomic systems). We show that such fast-light…
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…
The transmission of electrons through a non-interacting tight-binding chain with an interacting side quantum dot (QD) is analized. When the Kondo effect develops at the dot the conductance presents a wide minimum, reaching zero at the…
In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru or Os metal complexes in two branches, which due to their…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
Minimal conductivity of a single undoped graphene layer is known to be of the order of the conductance quantum, independent of the electron velocity. We show that this universality does not survive electron-electron interaction which…