Related papers: Structural and electronic properties of pentacene …
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
We have investigated electrical transport through the molecular model systems benzenedithiol, benzenediamine, hexanedithiol and hexanediamine. Conductance histograms under different experimental conditions indicate that measurements using…
The variation of the electronic structure normal to 1D defects in quasi-freestanding MoS$_2$, grown by molecular beam epitaxy, is investigated through high resolution scanning tunneling spectroscopy at $5$K. Strong upwards bending of…
Electronic conduction through single molecules is affected by the molecular electronic structure as well as by other information that is extremely difficult to assess, such as bonding geometry and chemical environment. The lack of an…
Equilateral triangle-shaped graphene nanoislands with a lateral dimension of $n$ benzene rings are known as $[n]$triangulenes. Individual $[n]$triangulenes are open-shell molecules, with single-particle electronic spectra that host $n-1$…
The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…
Graphene bilayer systems are known to exhibit a band gap when the layer symmetry is broken, by applying a perpendicular electric field. The resulting band structure resembles that of a conventional semiconductor with a parabolic dispersion.…
Search for low-dimensional materials with unique electronic properties is important for the development of electronic devices in nano scale. Through systematic first-principles calculations, we found that the band gaps of the…
We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, spin-orbit inteaction included, tight-binding…
The electronic structure of an isostructural series of molecular conductors, {\beta}'-X[Pd(dmit)_2]_2 is systematically studied by a first-principles method based on the density-functional theory. The calculated band structures are fitted…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
Three-dimensional pentamode metamaterials are artificial solids that approximately behave like liquids, which have vanishing shear modulus. Pentamodes have recently become experimental reality. Here, we calculate their phonon band…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
We have obtained a hole mobility for the organic conductor pentacene of 35 cm2/Vs at room temperature increasing to 58 cm2/Vs at 225K. These high mobilities result from a purification process in which 6,13-pentacenequinone was removed by…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
Using first-principles calculations based on density-functional theory, we investigated the adsorption of pentacene molecules on monolayer two-dimensional transition metal dichalcogenides (TMD). We considered the four most popular TMDs,…
We validate that off-resonant electron transport across {\it ultra-short} oligomer molecular junctions is characterised by a conductance which decays exponentially with length, and we discuss a method to determine the damping factor via the…