Exciton mobility control through sub- Å packing modifications in molecular crystals

Nicholas J. Hestand*, Roel Tempelaar, Jasper Knoester, Thomas L.C. Jansen, Frank C. Spano

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

50 Scopus citations


Exciton mobility in π stacks of organic chromophores is shown to be highly sensitive to the interference between long-range Coulombic coupling and a short-range coupling due to wave function overlap. A destructive interference, which leads to a compromised exciton bandwidth, can be converted to constructive interference (and an enhanced bandwidth) upon sub-Angstrom transverse displacements between neighboring chromophores. The feasibility of the control scheme is demonstrated theoretically on a derivative of terrylene, where the exciton is essentially immobile despite strong Coulombic coupling. A transverse slip of only 0.5 Å along either the short or the long molecular axis boosts the exciton velocity to 2×104 m/s. Changes in the mobility are correlated to changes in the absorption spectrum, allowing the latter to be used as a screen for high mobility aggregates.

Original languageEnglish (US)
Article number195315
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
StatePublished - May 18 2015

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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