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We report on a new class of hybrid electronic devices based on a DNA nucleoside (deoxyguanosine lipophilic derivative) whose assembled polymeric ribbons interconnect a submicron metallic gate. The device exhibits large conductivity at room…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Using benzene-diamine and benzene-dithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance $\mathcal{G}(\epsilon)$ in terms of the projected density of states (PDOS) onto…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
We investigate electron transport through single conjugated molecules - including benzenedithiol, oligo-phenylene-ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different…
We performed studies of coherent electronic transport through a single walled carbon nanotube. In the calculations multiple scattering on the contacts and interference processes were taken into account. Conductance is a composition of…
We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the…
Single-molecule biosensing, with a promise of being applied in protein and DNA sequencing, could be achieved using tunneling current approach. Electrode-molecule-electrode tunneling current critically depends on whether molecular levels…
A microscopic physical analysis of the various resistive effects involved in the electronic detection of single biomolecules in a nanopore of a MoS2 nanoribbon is presented. The analysis relies on a combined experimental-theoretical…
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study…
Understanding electron transport processes in molecular wires connected between contacts is a central focus in the field of molecular electronics. Especially, the dephasing effect causing tunneling-to-hopping transition has great importance…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
Conjugated molecules are materials which are widely studied and developed for molecular electronic technologies focusing on single molecule devices. In this paper we observed the molecular conductance of single molecule based on n phenyl…
Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…
In this work, we have investigated conduction through an artificial molecule comprising two coupled quantum dots. The question addressed is the role of inter-dot coupling on electronic transport. We find that the current through the…
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…