We review the fascinating research on charge transport through switchable molecules. In the past decade, detailed investigations have been performed on a great variety of molecular switches, including mechanically interlocked switches (rotaxanes and catenanes), redox-active molecules and photochromic switches (e.g. azobenzenes and diarylethenes). To probe these molecules, both individually and in self-assembled monolayers (SAMs), a broad set of methods have been developed. These range from low temperature scanning tunneling microscopy (STM) via two-terminal break junctions to larger scale SAM-based devices. It is generally found that the electronic coupling between molecules and electrodes has a profound influence on the properties of such molecular junctions. For example, an intrinsically switchable molecule may lose its functionality after it is contacted. Vice versa, switchable two-terminal devices may be created using passive molecules ('extrinsic switching'). Developing a detailed understanding of the relation between coupling and switchability will be of key importance for both future research and technology.

https://iopscience.iop.org/article/10.1088/0953-8984/22/13/133001/pdf

Charge transport through molecular switches

Electronic transport properties of single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions, and by means of scanning tunneling microscopes. In parallel, many theoretical tools have been developed and refined for describing such transport properties and for obtaining numerical predictions. Most prominent among these theoretical tools are those based upon density functional theory. In this review, theory and experiment are critically compared, and this confrontation leads to several important conclusions. The theoretically predicted trends nowadays reproduce the experimental findings well for series of molecules with a single well-defined control parameter, such as the length of the molecules. The quantitative agreement between theory and experiment usually is less convincing, however. Two main sources for the quantitative discrepancies can be identified. Experimentally, the atomic structure of the junction typically realized in the measurement is not well known, so simulations rely on plausible scenarios. In theory, correlation effects can be included only in approximations that are difficult to control for experimentally relevant situations. Therefore, one typically expects qualitative agreement with present modeling tools; in exceptional cases a quantitative agreement has already been achieved. For further progress, benchmark systems are required that are sufficiently well defined by experiment to allow quantitative testing of the approximation schemes underlying the theoretical modeling. Several key experiments can be identified suggesting that the present description may even be qualitatively incomplete in some cases. Such key experimental observations and their current models are also discussed here, leading to several suggestions for extensions of the models toward including dynamic image charges, electron correlations, and polaron formation.

/pdf/advances-and-challenges-in-single-molecule-electron-1lkidruhd5.pdf

Advances and challenges in single-molecule electron transport

Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally coupled and exhibit Coulomb interaction. The transport calculations employ a master equation approach. The results, obtained for a series of models with increasing complexity, show a multitude of interesting transport phenomena, including vibrational excitation, rectification, negative differential resistance, as well as local cooling. While some of these phenomena have been observed or proposed before, the present analysis extends previous studies and allows a more detailed understanding of the underlying transport mechanisms. In particular, it is shown that many of the observed phenomena can only be explained if electron-hole pair creation processes at the molecule-lead interface are taken into account. Furthermore, vibronic effects in systems with multiple electronic states and their role for the stability of molecular junctions are analyzed.

Resonant electron transport in single-molecule junctions: Vibrational excitation, rectification, negative differential resistance, and local cooling

To gain a fundamental understanding of atomic- and molecular-scale electronic transport phenomena, as well as the practical application of a single-molecule junction for molecular electronics, it is necessary to establish a reliable electronic and structural characterization method for single-molecule junctions. Recent advances in characterization methods make it possible to elucidate the unique electronic functionality of a quasi-one-dimensional conductor for a single-molecule junction. This review presents some of the current methods used to address the electronic and structural details of a single-molecule junction. We discuss the potential applications of single-molecule junctions as molecular switches, diodes, and transistors in single-molecule electronic devices.

Single-molecule junctions for molecular electronics

The authors have studied the conductance of a 1,4-disubstituted isocyanide(–NC) or thiol(–SH) benzene molecule anchored to two Pt electrodes. A single molecular junction showing a well-defined conductance value (∼3×10−2G0, G0=2e2∕h) was fabricated with the Pt electrodes. The conductance of the molecular junction was one order higher than the previously documented value using Au electrodes. These observations could be explained by differences in the local density of states of the contact metal atom at the Fermi level and the extent of the hybridization and energy difference between the molecular and metal orbitals. Further insight into the binding strengths of the metal-anchoring group bond was obtained by statistically analyzing the stretching length of the molecular junction.

/pdf/conductance-of-single-1-4-disubstituted-benzene-molecules-3adhqg1kj7.pdf

Conductance of single 1,4-disubstituted benzene molecules anchored to Pt electrodes

Single-molecule junctions are found to show anomalous spikes in dI/dV spectra. The position in energy of the spikes is related to local vibration mode energies. A model of vibrationally induced two-level systems reproduces the data very well. This mechanism is expected to be quite general for single-molecule junctions. It acts as an intrinsic amplification mechanism for local vibration mode features and may be exploited as a new spectroscopic tool.

http://absimage.aps.org/image/MAR07/MWS_MAR07-2006-003856.pdf

Vibrationally induced two-level systems in single molecule junctions

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Vibrationally induced two-level systems in single molecule junctions