相关论文: Bootstrap kernel for organic low dimensional syste…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding…
In this paper we present results of large-scale correlated calculations of triplet photoinduced absorption (PA) spectrum of oligomers of poly-(para)phenylenevinylene (PPV) containing up to five phenyl rings. In particular, the high-energy…
The positive effects of various perturbations introduced in a bidimensional photonic-crystal patterned membrane on its integrated absorption are investigated numerically and theoretically. Two phenomena responsible for the enhanced…
Biased bilayer graphene, with its easily tunable band gap, presents itself as the ideal system to explore the excitonic effect in graphene based systems. In this paper we study the excitonic optical response of such a system by combining a…
This article presents a bootstrap approximation to the Lp_statistics of kernel density estimator in length-biased model. Length-biased data arise in many situations, such as survival analysis, renewal processes and physics. The article…
We have identified excitonic confinement in one-dimensional molecular chains (i.e. polyacetylene and H$_2$) as the main driving force for the saturation of the chain polarizability as a function of the number of molecular units. This…
The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for…
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
We propose the use of a frequency-dependent photothermal measurement as a complement to light-flash, i.e. time-dependent, measurements to determine the through-plane thermal diffusivity of small, thin samples, e.g. semiconducting polymers…
Black phosphorus (BP) is a layered material with anisotropic properties. We study interfaces formed by a pentacene monolayer adsorbed on monolayer BP, a prototypical system for BP surface passivation. We place the pentacene monolayer along…
We use Small Angle Neutron Scattering (SANS), with an original analysis method, to obtain both the characteristic sizes and the inner composition of lysozyme-pectin complexes depending on the charge density. Lysozyme is a globular protein…
The time dependence of device performance has been measured for photocells using blends containing the conjugated polymer, poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) with two different functionalized C60 electron…
Over the past twenty years, the field of plasmonics has been revolutionized with the isolation and utilization of two--dimensional materials, particularly graphene. Consequently there is significant interest in rapid, robust, and highly…
We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by optical properties comparing the low-energy spectral…
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…
Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…
We investigate the structure of mixed thin films composed of pentacene (PEN) and diindenoperylene (DIP) using X-ray reflectivity and grazing incidence X-ray diffraction. For equimolar mixtures we observe vanishing in-plane order coexisting…
We report on time dependent Stokes shift measurements of single molecules. Broadband excitation and emission spectroscopy were applied to study the temporal Stokes shift evolution of single perylene diimide molecules (PDI) embedded in a…