Charge transport in columnar mesophases of carbazole macrocycles

T. Vehoff, B. Baumeier, D. Andrienko

Research output: Contribution to journalArticleAcademicpeer-review

17 Citations (Scopus)


Charge transport properties of a columnar mesophase of carbazole macrocycles are analyzed. Realistic morphologies are sampled using all-atom molecular dynamics simulations while charge transport is simulated using the kinetic Monte Carlo method with transfer rates obtained from the high temperature nonadiabatic limit of Marcus theory. It is shown that the molecular design with side chains pointing inside the macrocycle allows close approach between molecules of neighboring columns, thus enabling three-dimensional transport and helping to circumvent charge trapping on structural defects.

Original languageEnglish
Article number134901
JournalJournal of Chemical Physics
Issue number13
Publication statusPublished - 7 Oct 2010
Externally publishedYes


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