Moyses Araujo: Electronic structure and exciton binding strength in donor-acceptor copolymers
The development of donor-acceptor architectures has been a successful strategy to tune the photophysics of polymeric compounds for applications in optoelectronics and energy conversion systems. The latter has gained a significant momentum in the last years thanks to the breakthroughs on power conversion efficiency of organic photovoltaics. In this presentation, the fundamentals of photo-induced electronic transitions and stability of excitonic states will be discussed by means of first-principles calculations (within the framework of density functional theory) on molecular oligomeric models [1,2]. It will be argued that the fundamental gap should be calculated from the full Gibbs free energy to properly access the exciton binding energy (Eb). Here, the effect of the medium polarity and molecular geometry will be discussed. Finally, the correlation between Eb and some features of the electronic structure will be presented.
 Leandro Benatto, C. F. N. Marchiori, C. Moyses Araujo and M. Koehlera J. Mater. Chem. C 7, 12180-12193 (2019)
 G. B. Damas, C. Marchiori and C. Moyses Araujo J. Phys. Chem. C 123, 25531-25542 (2019)
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