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Molecular scale electronics, also called single molecule electronics, is a branch of nanotechnology that uses single molecules, or nanoscale collections of single molecules, as electronic components. Because single molecules constitute the smallest stable structures imaginable this miniaturization is the ultimate goal for shrinking electrical circuits.

The field is often referred to as simply "molecular electronics", but this term is also used to refer to the distantly related field of conductive polymers and organic electronics, which uses the properties of molecules to affect the bulk properties of a material. A nomenclature distinction has been suggested so that molecular materials for electronics refers to this latter field of bulk applications, while molecular scale electronics refers to the nanoscale single-molecule applications discussed here.

Conventional electronics have traditionally been made from bulk materials. Ever since its invention in 1958 the performance and complexity of integrated circuits has been growing exponentially (a trend also known as Moore’s law) and has forced the feature sizes of the embedded components to shrink accordingly. As the structures become smaller, the sensitivity for deviations increases and in a few generations, when the minimum feature sizes reaches 13 nm, the composition of the devices must be controlled to a precision of a few atoms for the devices to work. With the bulk approach having inherent limitations in addition to becoming increasingly demanding and expensive, the idea was born that the components could instead be built up atom for atom in a chemistry lab (bottom up) as opposed to carving them out of bulk material (top down). This idea is the reasoning behind molecular electronics with the ultimate miniaturization being components contained in single molecules.

In single molecule electronics, the bulk material is replaced by single molecules. That is, instead of creating structures by removing or applying material after a pattern scaffold, the atoms are put together in a chemistry lab. This way billions of billions of copies are made simultaneously (typically more than 10 20 molecules are made at once) while the composition of molecules are controlled down to the last atom. The molecules utilized have properties that resemble traditional electronic components such as a wire, transistor or rectifier.

Single molecule electronics is an emerging field, and entire electronic circuits consisting exclusively of molecular sized compounds are still very far from being realized. However, the continuous demand for more computing power together with the inherent limitations of the present day lithographic methods make the transition seem unavoidable. Currently, the focus is on discovering molecules with interesting properties and on finding ways to obtaining reliable and reproducible contacts between the molecular components and the bulk material of the electrodes.

Molecular electronics operates in the quantum realm of distances less than 100 nanometers. The miniaturization down to single molecules brings the scale down to a regime where quantum effects are important. As opposed to the case in conventional electronic components, where electrons can be filled in or drawn out more or less like a continuous flow of charge, the transfer of a single electron alters the system significantly. This means that when an electron has been transferred from the source electrode to the molecule, the molecule gets charged up and makes it much harder for the next one to transfer (see also Coulomb blockade). The significant amount of energy due to charging must be taken into account when making calculations about the electronic properties of the setup and is highly sensitive to distances to conducting surfaces nearby.

The theory of single molecule devices is particularly interesting since the system under consideration is an open quantum system in nonequilibrium (driven by voltage). In the low bias voltage regime, the nonequilibrium nature of the molecular junction can be ignored, and the current-voltage characteristics of the device can be calculated using the equilibrium electronic structure of the system. However, in stronger bias regimes a more sophisticated treatment is required, as there is no longer a variational principle. In the elastic tunneling case (where the passing electron does not exchange energy with the system), the formalism of Rolf Landauer can be used to calculate the transmission through the system as a function of bias voltage, and hence the current. In inelastic tunneling, an elegant formalism based on the non-equilibrium Green's functions of Leo Kadanoff and Gordon Baym, and independently by Leonid Keldysh was put forth by Ned Wingreen and Yigal Meir. This Meir-Wingreen formulation has been used to great success in the molecular electronics community to examine the more difficult and interesting cases where the transient electron exchanges energy with the molecular system (for example through electron-phonon coupling or electronic excitations).

Further, connecting single molecules reliably to a larger scale circuit has proven a great challenge, and constitutes a significant hindrance to commercialization.