Charge transfer excitons in perylenetetracarboxylic dianhydride – microelectrostatic calculations

The energies of charge transfer (CT) states of the perylenetetracarboxylic dianhydride (PTCDA) crystal are evaluated by means of the Fourier transform (FT) and self-consistent polarization field (SCPF) methods. For the nearest-neighbour CT state the results support the estimates of other authors, based on the fit of the electro-absorption spectrum. The calculations also suggest that, owing to the peculiar structure of the PTCDA crystal, other CT states are located in the same energy range, which should be taken into account in future extensions of the existing theoretical models.