Related papers: Structural and electronic properties of pentacene …
The great majority of electronic and optoelectronic devices depends on interfaces between n-type and p-type semiconductors. Finding such matching donor-acceptor systems in molecular crystals remains a challenging endeavor. Structurally…
The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO…
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional…
We show that optical and electrical measurements on pentacene single crystals can be used to extract the density of states in the HOMO-LUMO bandgap. It is found that these highly purified crystals possess band tails broader than those…
Heterostructures composed of pentacene (PEN) molecules and transition metal dichalchogenides (TMDs) are promising materials for small, flexible and lightweight photovoltaic devices and various other optoelectronic applications. The effects…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
The band dispersion of the two highest occupied molecular orbital (HOMO)-derived bands in thin crystalline Pentacene films grown on Bi(001) was determined by photoemission spectroscopy. Compared to first-principles calculations our data…
The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance are the transport gap - the difference between ionization…
By comparing photoemission spectroscopy with a non-perturbative dynamical mean field theory extension to many-body ab initio calculations, we show in the prominent case of pentacene crystals that an excellent agreement with experiment for…
We report on electronic-structure calculations for the pentacene and rubrene crystals, based on experimental crystal geometries measured at different temperatures. The results are in very good agreement with angle-resolved photoelectron…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…
The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…
Strain modulated electronic properties of Si/Ge core-shell nanowires along [110] direction were reported based on first principles density-functional theory calculations. Particularly, the energy dispersion relationship of the…
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components. In the present work, we address this energy level…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
The full monolayer of pentacene adsorbed on rutile TiO$_2$(110) provides an intriguing model to study charge-transfer excitations where the optically excited electrons and holes reside on different sides of the internal interface between…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
The electronic structure of epitaxial single-layer MoS$_2$ on Au(111) is investigated by angle-resolved photoemission spectroscopy. Pristine and potassium-doped layers are studied in order to gain access to the conduction band. The…