Molecular-scale electronics

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 termed simply as "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 treated here.

Fundamental concepts Conventional electronics have conventionally been made from bulk materials. Ever since their invention in 1958, the performance and complexity of integrated circuits has undergone exponential growth, a trend named Moore’s law, as feature sizes of the embedded components have shrunk accordingly. As the structures shrink, the sensitivity to deviations increases. In a few technology generations, the composition of the devices must be controlled to a precision of a few atoms for the devices to work. With bulk methods growing increasingly demanding and costly as they near inherent limits, the idea was born that the components could instead be built up atom by atom in a chemistry lab (bottom up) versus carving them out of bulk material (top down). This is the idea 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. Instead of forming structures by removing or applying material after a pattern scaffold, the atoms are put together in a chemistry lab. In this way, billions of billions of copies are made simultaneously (typically more than 1020 molecules are made at once) while the composition of molecules is controlled down to the last atom. The molecules used have properties that resemble conventional 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 unceasing demand for more computing power, along with the inherent limits of lithographic methods as of 2016, make the transition seem unavoidable. Currently, the focus is on discovering molecules with interesting properties and on finding ways to obtain reliable and reproducible contacts between the molecular components and the bulk material of the electrodes.

Theoretical basis Molecular electronics operate at distances of less than 100 nanometers. The miniaturization down to single molecules brings the scale down to a regime where quantum mechanics effects are important. In conventional electronic components, electrons can be filled in or drawn out more or less like a continuous flow of electric charge. In contrast, in molecular electronics the transfer of one electron alters the system significantly. For example, when an electron has been transferred from a source electrode to a molecule, the molecule gets charged up, which makes it far harder for the next electron to transfer (see also Coulomb blockade). The significant amount of energy due to charging must be accounted for when making calculations about the electronic properties of the setup, which is highly sensitive to distances to conducting surfaces nearby. The theory of single-molecule devices is especially 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 traits 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 advanced 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.

Examples Common for molecules used in molecular electronics is that the structures contain many alternating double and single bonds (see also Conjugated system). This is done because such patterns delocalize the molecular orbitals, making it possible for electrons to move freely over the conjugated area.

Wires

The sole purpose of molecular wires is to electrically connect different parts of a molecular electrical circuit. As the assembly of these and their connection to a macroscopic circuit is still not mastered, the focus of research in single-molecule electronics is primarily on the functionalized molecules: molecular wires are characterized by containing no functional groups and are hence composed of plain repetitions of a conjugated building block. Among these are the carbon nanotubes that are quite large compared to the other suggestions but have shown very promising electrical properties. The main problem with the molecular wires is to obtain good electrical contact with the electrodes so that electrons can move freely in and out of the wire.

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