Related papers: Dithiocarbamate Anchoring in Molecular Wire Juncti…

The alignment of the Fermi level of a metal electrode within the gap of the hi ghest occupied (HOMO) and lowest unoccupied orbital (LUMO) of a molecule is a key quantity in molecular electronics, which can vary the electron transparency of…

We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…

We study electron transport through single-molecule junctions formed by an octanethiol molecule bonded with the thiol anchoring group to a gold electrode and the opposing methyl endgroup to a carbon tip. Using the scanning tunneling…

Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the…

The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…

We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\"uttiker's probe technique" can properly…

A new azobenzene-thiophene molecular switch is designed, synthesized and used to form self-assembled monolayers (SAM) on gold. An "on/off" conductance ratio up to 7x1E3 (with an average value of 1.5x1E3) is reported. The "on" conductance…

A review of electronic properties of insulating-, boron- and phosphorus-doped diamond is given. The main goal is, to show data in a wider context, to reveal trends and limitations with respect to carrier mobilities, conductivities, p- and…

An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…

A one-third monolayer of the heavy metals Sn and Pb deposited on semiconductor substrates can lead to a $\sqrt{3}\times\sqrt{3}$ surface reconstruction, constituting an exciting triangular lattice material platform. A long history of…

Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework…

We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory…

Establishing strong electron-correlations not only shed lights on overcoming the trade-off limitations for optimizing thermoelectric materials, but can also introduce new functionalities that extend the vision of conventional thermoelectric…

We demonstrate the potential of perylene bisimide (PBI) for label-free sensing of organic molecules by investigating the change in electronic properties of five symmetric and asymmetric PBI derivatives, which share a common backbone, but…

Graphene electrodes are promising candidates to improve reproducibility and stability in molecular electronics through new electrode-molecule anchoring strategies. Here we report sequential electron transport in few-layer graphene…

The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…

We examined high-pressure electronic structure of a single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) at room temperature, based on the crystal structure determined by single crystal…

Recent experiments have synthesized Cs2AgBi2I9 by partially substituting Cs+ with Ag+ at the A-site of Cs3Bi2I9, resulting in enhanced charge transport properties compared to Cs3Bi2I9. However, the atomic-scale mechanisms behind this…

We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a…

We study the transport properties of a tight-binding model of non-interacting fermions with random hopping on the honeycomb lattice. At the particle-hole symmetric chemical potential, the absence of diagonal disorder (random onsite…