Single-Molecule Break Junctions Based on a Perylene-Diimide Cyano-Functionalized (PDI8-CN2) Derivative

In this letter, we report the single-molecule conductance properties of a cyano-functionalized perylene-diimide derivative (PDI8-CN 2 ) investigated with gold nano-electrodes. This molecule is of large interest for the fabrication of high-performance and air-stable n-type organic field-effect transistors. Low-bias experiments performed on...

Charge Transport Through Single-Molecule Junctions: Experiments and Theory

In the pursuit of down-sizing electronic components, the ultimate limit is the use of single molecules as functional devices. Molecules can also provide additional functionalities compared to semiconductors. Using synthetic chemistry, an almost endless choice of molecular structures and compositions is available. With the proper knowledge, one...

Applicability of the wide-band limit in DFT-based molecular transport calculations

Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals used in experiments, such as gold, the wide-band limit (WBL) is a...