| Autor: |
Dias Ledo RM; Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., Leal LA; Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil. luciano.leal89@gmail.com., de Brito Silva PP; Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., da Cunha WF; Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., de Souza LE; Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., Almeida Fonseca AL; Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., Ceschin AM; Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., da Silva Filho DA; Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., Ribeiro Junior LA; Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil. |
| Abstrakt: |
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. |
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