Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional.

The optical properties of systems composed of the polymers PolyeraActivInk™ N2200 and P3HT are experimentally and theoretically investigated using UV-Vis spectroscopy and time-dependent density functional theory calculations, respectively. From a theoretical point of view, we carried out an analysis considering several functionals and model oligomers of different sizes to mimic the polymers. As our studies were performed with and without solvents, a first important result regards the fact that, by considering solvent effects, a better agreement between theoretical and experimental results could be achieved. Our findings also show that an optimally tuned functional is better suited to describe the experimental absorption profile than a hybrid one for the flexible polymer (P3HT). For the almost rigid polymer considered here (N2200), on the other hand, hybrid functionals may perform better than tuned functionals.

Experimental and theoretical description of the optical properties of Myrcia sylvatica essential oil.

We present an extensive study of the optical properties of Myrcia sylvatica essential oil with the goal of investigating the suitability of its material system for uses in organic photovoltaics. The methods of extraction, experimental analysis, and theoretical modeling are described in detail. The precise composition of the oil in our samples is determined via gas chromatography, mass spectrometry, and X-ray scattering techniques. The measurements indicate that, indeed, the material system of Myrcia sylvatica essential oil may be successfully employed for the design of organic photovoltaic devices. The optical absorption of the molecules that compose the oil are calculated using time-dependent density functional theory and used to explain the measured UV-Vis spectra of the oil. We show that it is sufficient to consider the α-bisabolol/cadalene pair, two of the main constituents of the oil, to obtain the main features of the UV-Vis spectra. This finding is of importance for future works that aim to use Myrcia sylvatica essential oil as a photovoltaic material.

Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.

The optical properties of polymer/solvent systems composed by the polymers P3HT and PolyeraActivInk N2200 under the present of chloroform as solvent are experimentally and theoretically investigated using UV-Vis spectroscopy, molecular dynamics (MD), and density functional theory (DFT) calculations. The study is focused on obtaining the theoretical methodologies that properly describes the experimentally obtained absorption spectra of polymer-solvent complexes. In order to investigate the solvent influence, two different approaches are taken into account: the solvation shell method (SSM) and the polarizable continuum model (PCM). Our findings shown that SSM simulations, which combine MD and DFT calculations, are in good agreement with the experimental data. Moreover, it is obtained that simulations in the framework of PCM do not provide a fair description of the real system. Importantly, these results may pave the way for better descriptions of some optoelectronic properties of interest in polymer/solvent systems. Graphical Abstract ᅟ.