Electronic correlations in oligo-acence and -thiopene organic molecular crystals

G. Brocks, J. van den Brink, Alberto F. Morpurgo

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From first-principles calculations we determine the Coulomb interaction between two holes on oligo-acene and -thiophene molecules in a crystal, as a function of the oligomer length. The electronic polarization of the molecules that surround the charged oligomer reduces the bare Coulomb repulsion between the holes by approximately a factor of 2. The effects of relaxing the molecular geometry in the presence of holes is found to be significantly smaller. In all cases the effective hole-hole repulsion is much larger than the valence bandwidth, which implies that at high doping levels the properties of these organic semiconductors are determined by electron-electron correlations.
Original languageUndefined
Article number146405
Pages (from-to)-
Number of pages4
JournalPhysical review letters
Issue number14
Publication statusPublished - 2004


  • IR-47988
  • METIS-219074

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