We investigate, by means of ab initio calculations, electronic transport in molecular junctions composed of a biphenyl molecule attached to metallic carbon nanotubes. We find that the conductance is proportional to cos 2 , with the angle between phenyl rings, when the Fermi level of the contacts lies within the frontier molecular orbitals energy gap. This result, which agrees with experiments in biphenyl junctions with nonorganic contacts, suggests that the cos 2 law has a more general applicability, irrespective of the nature of the electrodes. We calculate the geometrical degree of chirality of the junction, which only depends on the atomic positions, and demonstrate that it is not only proportional to cos 2 but also is strongly correlated with the current through the system. These results indicate that molecular conformation plays the preponderant role in determining transport properties of biphenyl-carbon nanotubes molecular junctions.

In the present work we propose a novel treatment to investigate ballistic electron transport under mechanical strain in a 1-D molecular bridge composed of alternating simple and triple bonds (polyyne) connected between two Single-Wall Carbon Nanotube (SWCNT) electrodes. Calculations with the DFT-NEGF methodology were performed in order to analyze this system at low values of mechanical strain (compression and distension) and at equilibrium length in the presence of bias voltages applied along the longitudinal direction. The results show that, while the mechanical strain displaces the energy levels and changes the band gap in the nanotube caps, the applied bias breaks the degeneracy in the nanotube cap states and defines the electrical conductance along the system. The analysis of the PDOS suggests that the main contribution to the electrical current comes from the superposition of the nanotube cap states, which is in agreement with the transmission calculation, and this device can be employed as a transistor observed in the I-V curve.

We have investigated, by means of a nonequilibrium Green's function method coupled to density functional theory, the electronic transport properties of molecular junctions composed of oligo-para-phenylene (with two, three, four, and five phenyl rings) covalently bridging the gap between metallic carbon nanotubes electrodes. We have found that the current is strongly correlated to a purely geometrical chiral parameter, both on-resonance and off-resonance. The Fowler-Nordheim plot exhibits minima, V min , that occur whenever the tail of a resonant transmission peak enters in the bias window. This result corroborates the scenario in which the coherent transport model gives the correct interpretation to transition voltage spectroscopy (TVS). We have shown that V min corresponds to voltages where a negative differential resistance (NDR) occurs. The finding that V min corresponds to voltages that exhibit NDR, which can be explained only in single-molecule junctions within the coherent transport model, further confirms the applicability of such models to adequately interpret TVS. The fact that the electrodes are organic is at the origin of differences in the behavior of V min if compared to the case of molecular junctions with nonorganic contacts treated so far.

We have investigated electronic transport in a single-molecule junction composed of a biphenyl molecule attached to a p-doped semiconductor and metallic carbon nanotube leads. We find that the current-voltage characteristics are asymmetric as a result of the different electronic natures of the right and left leads, which are metallic and semiconducting, respectively. We provide an analysis of transition voltage spectroscopy in such a system by means of both Fowler-Nordheim and Lauritsen-Millikan plots; this analysis allows one to identify the positions of resonances and the regions where the negative differential conductance occurs. We show that transmittance curves are well described by the Fano lineshape, for both direct and reverse bias, demonstrating that the frontier molecular orbitals are effectively involved in the transport process. This result gives support to the interpretation of transition voltage spectroscopy based on the coherent transport model.