title: Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.
abstract: 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.
authors.affiliation: Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
authors.forename: Rodrigo Maia
authors.initials: RM
authors.lastname: Dias Ledo
authors.affiliation: Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil. luciano.leal89@gmail.com.
authors.forename: Luciano Almeida
authors.initials: LA
authors.lastname: Leal
authors.affiliation: Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
authors.forename: Patrick Pascoal
authors.initials: PP
authors.lastname: de Brito Silva
authors.affiliation: Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
authors.forename: Wiliam Ferreira
authors.initials: WF
authors.lastname: da Cunha
authors.affiliation: Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
authors.forename: Leonardo Evaristo
authors.initials: LE
authors.lastname: de Souza
authors.affiliation: Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
authors.forename: Antonio Luciano
authors.initials: AL
authors.lastname: Almeida Fonseca
authors.affiliation: Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
authors.forename: Artemis Marti
authors.initials: AM
authors.lastname: Ceschin
authors.affiliation: Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
authors.forename: Demétrio Antonio
authors.initials: DA
authors.lastname: da Silva Filho
authors.affiliation: Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil.
authors.forename: Luiz Antonio
authors.initials: LA
authors.lastname: Ribeiro Junior
keywords: Optical properties; P3HT; PolyeraActivInk N2200; Solvent