| Autor: |
Leal LA; Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil. luciano.leal89@gmail.com., de Sousa LE; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil., de Brito PP; Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., Neto BGE; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil., Ceschin AM; Department of Electrical Engineering, University of Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil., da Cunha WF; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil., Ribeiro LA Jr; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil., Silva Filho DAD; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil. |
| Abstrakt: |
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. |
Full text from SpringerLink