Related papers: Structural and electronic properties of pentacene …
Perfluoropentacene (PFP), an $n$-type organic semiconductor, is deposited at monolayer and bilayer coverage on Cu(111). Scanning tunneling microscopy at various bias voltages is used to investigate the geometric and electronic structure of…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
Using angle-resolved synchrotron-radiation photoemission spectroscopy we have determined the dispersion of the valence bands of BeTe(100) along $\Gamma X$, i.e. the [100] direction. The measurements are analyzed with the aid of a…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear…
We study the bandgap structure of two-dimensional photonic crystals created by a triangular lattice of rotated hexagonal holes, and explore the effects of the reduced symmetry in the unit-cell geometry on the value of the absolute bandgap…
The spectral density of localized states in the band gap of pentacene (trap DOS) was determined with a pentacene-based thin-film transistor from measurements of the temperature dependence and gate-voltage dependence of the contact-corrected…
Semiconducting single-walled carbon nanotubes are studied in the diffusive transport regime. The peak mobility is found to scale with the square of the nanotube diameter and inversely with temperature. The maximum conductance, corrected for…
A spectrally formulated finite element analysis based methodology has been proposed to calculate phononic band structure of reticulated honeycomb lattices having translationally invariant repetitive elements called unit cells. Bloch…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
We present an analytical approach to the calculation of the linewidth and lineshift of an atom or molecule in the near field of a structured dielectric surface. For soft surface corrugations with amplitude lambda/50, we find variations of…
Photoemission orbital tomography (POT) is a powerful tool for investigating the orbitals and electronic band structure of oriented layers of organic molecules. In many cases, POT allows conclusions to be drawn regarding the geometric…
Electronic properties and lattice dynamics of bulk $\varepsilon$-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
The conductance, the transmission and the reflection probabilities through rectangular potential barriers and pn-junctions are obtained for bilayer graphene taking into account the four bands of the energy spectrum. We have evaluated the…
We perform an in-plane optical spectroscopy measurement on high quality FeSe single crystals grown by a vapor transport technique. Below the structural transition at $T_{\rm s}\sim$90 K, the reflectivity spectrum clearly shows a gradual…
Heterostructures of stacked two-dimensional lattices have shown great promise for engineering novel material properties. As an archetypal example of such a system, the hexagon-shared honeycomb-kagome lattice has been experimentally…
The electronic structure of Sc1-xVxNy epitaxial films with different alloying concentrations of V are investigated with respect to effects on thermoelectric properties. Band structure calculations on Sc0.75V0.25N indicate that V 3d states…
The electronic structure of the cleaved perovskite (CH3NH3PbBr3) single crystal was studied in an ultra-high vacuum (UHV) system by angle-resolved photoemission spectroscopy (ARPES) and inverse photoelectron spectroscopy (IPES). Highly…