相关论文: HOMO band structure and anisotropic effective hole…
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…
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…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…
Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on atomically thin NaCl(100) vapor deposited on Au(111). We obtain good agreement between…
As a prototypical Mott insulator with ferromagnetic ordering, YTiO3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO…
Recent direct experimental observation of multiple highly-dispersive C$_{60}$ valence bands has allowed for a detailed analysis of the unique photoemission traits of these features through photon energy- and polarization-dependent…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…
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 investigate the dynamical response of dispersion-dominated halo populations to a rotating galactic bar, focusing on how the underlying halo phase space distribution function (DF), and in particular the orbital anisotropy, shapes resonant…
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
We report precision measurements of the effective mass m* in high-quality bilayer graphene using the temperature dependence of the Shubnikov-de Haas oscillations. In the density range of 0.7 x 10^12/cm^2 < n < 4.1 x 10^12 /cm^2, both the…
A two-band model involving the A- and B-valence bands was adopted to analyze the temperature dependent Hall effect measured on N-doped \textit{p}-type ZnO. The hole transport characteristics (mobilities, and effective Hall factor) are…
An accurate analytic model describing high-harmonic generation (HHG) in solids is derived. Extensive first-principles simulations within a time-dependent density-functional framework corroborate the conclusions of the model. Our results…
We report precision measurements of the effective mass m* in high-quality bilayer graphene using the temperature dependence of the Shubnikov-de Haas oscillations. In the density range of 0.7 x 10^12/cm^2 < n < 4.1 x 10^12 /cm^2, both the…
The electron-phonon(e-p) interaction in Pentacene (Pn) films grown on Bi(001) was investigated using photoemission spectroscopy. The spectra reveal thermal broadening from which we determine an e-p mass enhancement factor of lambda = 0.36…
The anisotropic charge carrier mobilities of two phenancene series compounds such as dibenzo[a,c]picene (DBP) and tribenzo[a,c,k]tetraphene (TBT) is investigated based on the first-principle calculations and Marcus-Hush theory. The…
The complex band structure of an isolated polyethylene chain is calculated within Density Functional Theory (DFT). A plane wave basis and ultrasoft pseudopotentials are used. The results are compared with those obtained via a local basis…
We find that the hole mobility of the crystal smectic phases of the liquid crystal 1,4-di-(5-n-tridecylthien-2-yl)-benzene increases exponentially with decreasing temperature. While qualitatively consistent with transport via polaron bands,…
We employ an eigen polarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic \beta-Ga2O3 yielding a comprehensive…