相关论文: Bootstrap kernel for organic low dimensional syste…
We present optical absorption spectra of mixed films of pentacene (PEN) and perfluoropentacene (PFP) grown on SiO2. We investigated the influence of intermolecular coupling between PEN and PFP on the optical spectra by analyzing samples…
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…
We report the first investigation of the photo-response of the conductivity of a new class of organic semiconductors based on functionalized pentacene. These materials form high quality single crystals that exhibit a thermally activated…
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 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…
1,3-bis(phenylethynyl)benzene is the primary chromophore of light-harvesting polyphenylene ethynylene (PPE) dendrimers. It is experimentally known to share the same absorption spectrum as its pair of diphenylacetylene (aka. tolane)…
We investigate the atomic and electronic structure of a single layer of pentacene on the Au(111) surface using density functional theory. To find the candidate structures we strain match the pentacene crystal geometry with the Au(111)…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
The determinant method in the conformal bootstrap is applied for the critical phenomena of a single polymer in arbitrary $D$ dimensions. The scale dimensions (critical exponents) of the polymer ($2< D \le 4$) and the branched polymer ($3 <…
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…
More than 30 years ago, polyacetylene was very much in the limelight, an early example of a conducting polymer and source of many unusual spectroscopic features spawning disparate ideas as to their origin. Several versions of the…
The electronic structure of the conjugated polymer, polyaniline, has been studied by resonant and nonresonant X-ray emission spectroscopy using synchrotron radiation for the excitation. The measurements were made on polyaniline and a few…
Pentacene has been used widely in organic devices, and the interface structure between pentacene and a substrate is known to significantly influence device performances. Here we demonstrate that molecular ordering of pentacene on graphene…
Recent work on background subtraction has shown developments on two major fronts. In one, there has been increasing sophistication of probabilistic models, from mixtures of Gaussians at each pixel [7], to kernel density estimates at each…
We derive a material-realistic real-space many-body Hamiltonian for twisted bilayer graphene from first principles, including both single-particle hopping terms for $p_z$ electrons and long-range Coulomb interactions. By disentangling low-…
Modeling multiple sampling densities within a hierarchical framework enables borrowing of information across samples. These density random effects can act as kernels in latent variable models to represent exchangeable subgroups or clusters.…
Low-symmetry Penta-PdPSe with intrinsic in-plane anisotropy synthesized successfully [(P. Li et al., Adv. Mater., 2102541, (2021)]. Motivated by this experimental discovery, we investigate the structural, mechanical, electronic, optical and…
In this paper we present a computational study of linear optical absorption in phenacene class of polyaromatic hydrocarbons. For the purpose, we have employed a correlated-electron methodology based upon configuration-interaction (CI)…
Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel $f_{xc}$ that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting $f_{xc}$ accounts for…