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Time-resolved Faradary rotation experiments have demonstrated coherent transfer of electron spin between CdSe colloidal quantum dots coupled by conjugated molecules. We employ here a Green's function approach, using semi-empirical…
Low-temperature three-terminal transport measurements through a thiol end-capped Pi -conjugated molecule have been carried out. Electronic excitations, including zero and finite-bias Kondo-effects have been observed and studied as a…
Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes…
We explore spin dependent transport through a magnetic quantum wire which is attached to two non-magnetic metallic electrodes. We adopt a simple tight-binding Hamiltonian to describe the model where the quantum wire is attached to two…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
We calculate the conductance of a quantum wire with two occupied subbands in a presence of a barrier taking into account the interaction between electrons. We extend the renormalization-group equation for the scattering matrix of the…
We consider electrical transport through molecules with Heisenberg-coupled spins arranged in a ring structure in the presence of an easy-axis anisotropy. The molecules are coupled to two metallic leads and a gate. In the charged state of…
Electronic quantum entanglement between the central chain and the two electrodes in an infinite one-dimensional two-probe device system is studied. The entanglement entropy is calculated employing the nonequilibrium Green's function method…
Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [D. Vonlanthen et al., Angew. Chem., Int. Ed. 48,…
A non-equilibrium Green's function formalism is used to study in detail the ballistic conductance of asymmetrically biased side-gated quantum point contacts (QPCs) in the presence of lateral spin-orbit coupling and electron-electron…
We theoretically investigate the electronic transport properties of curved graphene waveguides by employing non-equilibrium Green's function techniques. We systematically study the dependence of the confined waveguide modes on the potential…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
We explore AND gate response in a double quantum ring where each ring is threaded by a magnetic flux $\phi$. The double quantum ring is attached symmetrically to two semi-infinite one-dimensional metallic electrodes and two gate voltages,…
Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…
We identify the leading processes of electron transport across finite-length segments of proximitized nanowires and build a quantitative theory of their two-terminal conductance. In the presence of spin-orbit interaction, a nanowire can be…
On the basis of the tight-binding formalism and Green function technique we obtain all the Green functions matrix elements for a biased chain with a linear variation of the electron on-site energy. Their dependence on the system parameters…
We study the electrical modulation of the transport properties of silicene constrictions with different geometrical structures by adopting the tight-binding model and non-equilibrium Green's function method. The band structure and…
We analyze theoretically the interplay between the torsional and the rotational motion of an aligned biphenyl-like molecule. To do so, we consider a transition between two electronic states with different internal torsional potentials,…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…