Van der Waals effects on structure and optical properties in organic photovoltaics

Andreas W. Götz, Juan I. Rodríguez, Fray L. Castillo-Alvarado, Daniel E. Trujillo-González

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

4 Citas (Scopus)


© 2019 Wiley Periodicals, Inc. We have recently reported that dispersion forces can have drastic effects on the structure and charge separation in organic photovoltaics (OPVs) (Martinez et al., J. Phys. Chem. C 121, 20 134 [2017]). Here we investigate dimer complexes formed by the polymer P3HT and the fullerene derivative PCBM. We show how van der Waals (vdW) interactions affect the geometrical structure, which has strong effects on the electronic structure and UV-Vis absorption spectrum. Time-dependent density functional theory calculations demonstrate that the experimentally observed blue-shift of the absorption maximum of P3HT/PCBM OPV cells with respect to pure P3HT results mainly from distortions in P3HT due to vdW interactions between donor and acceptor fragments. Reduced absorption in the red region of the UV-Vis spectrum results from distortions of P3HT and small charge transfer between P3HT and PCBM. These results are in qualitative agreement with experiments and recent theoretical results on the corresponding solid-state films.
Idioma originalInglés estadounidense
PublicaciónInternational Journal of Quantum Chemistry
EstadoPublicada - 1 ene 2019


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