Combined structural-computational approach to study the organic photovoltaic materials, namely mixtures of polythiophenes (donor, D) and [6,6]phenyl-C61-butyric acid methyl ester (acceptor, A) was applied. The quantum mechanical computational level was used (1) to improve the force field for subsequent molecular dynamics (MD) modeling, (2) to calculate the ionization energies, electron affinities, HOMO/LUMO energies and charge transfer characteristics of D/A pair. We have performed a large-scale all-atomistic MD simulation to investigate both the geometry of D/A interface between two crystals and the D/A blend morphology in self-organized systems (the ordering and molecular orientation, the formation of polythiophene paracrystalls and PCBM-rich phases in amorphous regions of polythiophene).
Combined structural-computational approach to study the organic photovoltaic materials, namely mixtures of polythiophenes (donor, D) and [6,6]phenyl-C61-butyric acid methyl ester (acceptor, A) was applied. The quantum mechanical computational level was used (1) to improve the force field for subsequent molecular dynamics (MD) modeling, (2) to calculate the ionization energies, electron affinities, HOMO/LUMO energies and charge transfer characteristics of D/A pair. We have performed a large-scale all-atomistic MD simulation to investigate both the geometry of D/A interface between two crystals and the D/A blend morphology in self-organized systems (the ordering and molecular orientation, the formation of polythiophene paracrystalls and PCBM-rich phases in amorphous regions of polythiophene).
