Related papers: Structural and electronic properties of pentacene …
Pentacene crystallizes in a layered structure with a herringbone arrangement within the layers. The electronic properties depend strongly on the stacking of the molecules within the layers (Haddon et al., 2002). We have synthesized four…
Calculations of the photonic band structure, transmission coefficients, and quality factors of various two-dimensional, periodic and aperiodic, dielectric photonic crystals by using the finite element method (FEM) are reported. The…
Electron coupling to intra- and inter-molecular vibrational modes is investigated in models appropriate to single crystal organic semiconductors, such as oligoacenes. Focus is on spectral and transport properties of these systems beyond…
When semiconducting transition metal dichalcogenides heterostructures are stacked the twist angle and lattice mismatch leads to a periodic moir\'e potential. As the angle between the layers changes, so do the electronic properties. As the…
The intermolecular lattice vibrations in small-molecule organic semiconductors have a strong impact on their functional properties. Existing models treat the lattice vibrations within the harmonic approximation. In this work, we use…
We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…
Using photoemission spectroscopy, we determine the relationship between electronic energy level alignment at a metal-molecule interface and single-molecule junction transport data. We measure the position of the highest occupied molecular…
Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…
In the field of molecular electronics thin films of molecules adsorbed on insulating surfaces are used as the functional building blocks of electronic devices. A control of the structural and electronic properties of the thin films is…
Lead Selenide (PbSe) is an attractive `IV-VI' semiconductor material to design optical sensors, lasers and thermoelectric devices. Improved fabrication of PbSe nanowires (NWs) enables the utilization of low dimensional quantum effects. The…
The rotational properties of centrally condensed, turbulent molecular cloud cores with velocity fields that are characterized by Gaussian random fields are investigated. It is shown that the observed line width-size relationship can be…
The eigen energy and the conductivity of a graphene sheet subject to a one-dimensional cosinusoidal potential and in the presence of a magnetic field are calculated. Such a graphene superlattice presents three distinct magnetic miniband…
We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
The band modulation of the silicene and graphene quantum dots is investigated by a first-principles method. This study includes the ordinary silicene and graphene quantum dots and the embedded quantum dots in the hydrogenated silicene and…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including optical properties (e.g. exciton binding energies), defect…
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the…
Organic semiconductors based on small conjugated molecules generally behave as insulators when undoped, but the hetero-interfaces of two such materials can show electrical conductivity as large as in a metal. Although charge transfer is…