Influence of Peripheral Alkyl Groups on Junction Configurations in Single-Molecule Electronics

The addition of a lateral alkyl chain is a well-known strategy to reduce π-stacked ensembles of molecules in solution, with the intention to minimize the interactions between the molecules’ backbones. In this paper, we study whether this concept generalizes to single-molecule junctions by using a combination of mechanically controllable break...

Benchmark and application of unsupervised classification approaches for univariate data

Unsupervised machine learning, and in particular data clustering, is a powerful approach for the analysis of datasets and identification of characteristic features occurring throughout a dataset. It is gaining popularity across scientific disciplines and is particularly useful for applications without a priori knowledge of the data structure....

Robust graphene-based molecular devices

One of the main challenges to upscale the fabrication of molecular devices is to achieve a mechanically stable device with reproducible and controllable electronic features that operates at room temperature1,2. This is crucial because structural and electronic fluctuations can lead to significant changes in the transport characteristics at...

A reference-free clustering method for the analysis of molecular break-junction measurements

Single-molecule break-junction measurements are intrinsically stochastic in nature, requiring the acquisition of large datasets of “breaking traces” to gain insight into the generic electronic properties of the molecule under study. For example, the most probable conductance value of the molecule is often extracted from the conductance...

Large Conductance Variations in a Mechanosensitive Single-Molecule Junction

An appealing feature of molecular electronics is the possibility of inducing changes in the orbital structure through external stimuli. This can provide functionality on the single-molecule level that can be employed for sensing or switching purposes if the associated conductance changes are sizable upon application of the stimuli. Here, we...

Mechanical Tuning of Through-Molecule Conductance in a Conjugated Calix[4]pyrrole

A conformationally flexible calix[4]pyrrole possessing a conjugated electronic structure (an N-substituted oxoporphyrinogen (OxP) related to porphyrin) was used to investigate the influence of mechanical stretching on the single-molecule conductance of these molecules using the mechanically-controlled break junction (MCBJ) technique. The...

Design of an efficient coherent multi-site single-molecule rectifier

We propose the design of a single-molecule diode with a rectification ratio exceeding a million. The employed mechanism is based on coherent resonant charge transport across a molecule that consists of four conjugated sites coupled by non-conjugated bridges. Using density functional theory calculations, we rationalize the design of the...

A gate-tunable single-molecule diode

In the pursuit of down-sizing electronic components, the ultimate limit is the use of single molecules as functional devices. The first theoretical proposal of such a device, predicted more than four decades ago, is the seminal Aviram–Ratner rectifier that exploits the orbital structure of the molecule. The experimental realization of single...