Properties Of Single-molecule Junctions Research Articles

Computational design of donor-bridge-acceptor systems exhibiting pronounced quantum interference effects.

Quantum interference is a well-known phenomenon that dictates charge transport properties of single molecule junctions. However, reports on quantum interference in donor-bridge-acceptor molecules are scarce. This might be due to the difficulties in meeting the conditions for the presence of quantum interference in a donor-bridge-acceptor system. The electronic coupling between the donor, bridge, and acceptor moieties must be weak in order to ensure localised initial and final states for charge transfer. Yet, it must be strong enough to allow all bridge orbitals to mediate charge transfer. We present the computational route to the design of a donor-bridge-acceptor molecule that features the right balance between these contradicting requirements and exhibits pronounced interference effects.

Thermoelectric Properties of Single Molecule Junction in Presence of Dephasing and Different Coupling Geometries

The thermoelectric properties of a benzene molecule coupled to three-dimensional metallic electrodes are examined in the presence of dephasing processes using Green function formalism in the linear response regime. The three different kind of configurations (ortho, meta and para) are taken into account for the coupling between the molecule and electrodes. Results show that the thermoelectric properties of the single molecular junction are strongly dependent on the coupling geometry. Our results predict that the thermoelectric efficiency is increased in specific geometry as a consequence of interference effects. It is found that the dephasing effects result in the reduction of the thermoelectric efficiency.

Electronic properties of single-molecule junction: Effect of the molecular distortion

For a model system consisting of a benzenedithio (BDT) molecule sandwiched between two Au plates, the electronic properties as a function of different BDT geometry are investigated using density functional theory. The distorted BDT structures are got through stretching the electrode distance. The corresponding electronic properties, including the spatial distribution of the frontier orbits, the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital levels and density of states at the Fermi energy are determined. It reveals that the molecular distortion essentially determines electronic structures. The result should be beneficial to understand the stress-dependent or structure-dependent transport mechanism of electrons of the BDT junction.

Formation of atomic point contacts and molecular junctions with a combined mechanical break junction and electrodeposition method

A method to create atomic point contacts and molecular junctions by combining mechanically controlled break junction and electrochemical deposition/etching techniques is described. This approach provides both stability and flexibility, and is suitable for studying electron transport properties of single molecule junctions or atomic point contacts in aqueous solutions and under potential control. Using the approach, the electron transport properties of 4,4′-bipyridine as a function of electrochemical gate and Ni point contacts have been studied.