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...

Interference enhanced thermoelectricity in quinoid type structures

Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelectric response of a series of molecules featuring a quinoid core using density functional theory, as well as a semi-empirical interacting model Hamiltonian describing the ?-system...

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...

Advantages and limitations of transition voltage spectroscopy: A theoretical analysis

In molecular charge transport, transition voltage spectroscopy (TVS) holds the promise that molecular energy levels can be explored at bias voltages lower than required for resonant tunneling. We investigate the theoretical basis of this tool using a generic model. In particular, we study the length dependence of the conducting frontier orbital...

Density functional theory based many-body analysis of electron transport through molecules

We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard nonequilibrium Green’s function calculations. Our method is based on a mapping of the Hamiltonian on the molecule to a...