Related papers: Electronic and transport properties of azobenzene …
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
We report the thermal conductances of molecular junctions made of self-assembled monolayers of benzo-bis(imidazole) molecules, without side groups or functionalized with two phenylamine side groups. In the two cases, when the molecules are…
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 report on electronic transport calculations for self-assembled mono-layers (SAM) of 1,4-phenylene diisocyanide on Au(111) contacts. Experimentally one observes more structure (i.e peaks) within the measured conductance curve for this…
Energy band realignment at the interfaces between materials in heterostructures can give rise to unique electronic characteristics and non-trivial low-dimensional charge states. In a homojunction of monolayer and multilayer MoS$_2$, the…
We present a comparative study of high carrier density transport in mono-, bi-, and trilayer graphene using electric-double-layer transistors to continuously tune the carrier density up to values exceeding 10^{14} cm^{-2}. Whereas in…
Over the past few years, there has been a growing interest in layered transition metal dichalcogenides (TMD) such as molybdenum disulfide (MoS2). Most studies so far have focused on the electronic and optoelectronic properties of…
The application of two-dimensional (2D) semiconductors, such as monolayer MoS2, is limited by the high contact resistance commonly attributed to interfacial barriers at metal contacts. Furthermore, the dependence of electrical conductivity…
It is believed that nanostructuring is an effective way to achieve excellent thermoelectric performance. In the work, by combining the first-principles calculations and semiclassical Boltzmann transport theory, we investigate the…
Reversible opto-mechanical molecular switch based on a single azobenzene molecule suspended via thiolate links between realistic models of gold tips is investigated. Using a combination of the transfer matrix technique and density…
We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling…
We study transport properties of a phosphorene monolayer in the presence of single and multiple potential barriers of height $U_0$ and width $d$, using both continuum and microscopic lattice models, and show that the nature of electron…
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 present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
This letter reports on the observation of optoelectronic switching in addressable molecular crossbar junctions fabricated using polymer stamp-printing method. The active medium in the junction is a molecular self-assembled monolayer softly…