Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter

David Cheung, Alessandro Troisi

Research output: Contribution to journalArticlepeer-review

136 Citations (Scopus)
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The charge carrier dynamics in organic semiconductors has been traditionally discussed with the models used in inorganic crystalline and amorphous solids but this analogy has severe limitations because of the more complicated role of nuclear motions in organic materials. In this perspective, we discuss how a new approach to the modelling of charge transport is emerging from the alliance between the conventional quantum chemical methods and the methods more traditionally used in soft-matter modelling. After describing the conventional limit cases of charge transport we discuss the problems arising from the comparison of the theory with the experimental and computational results. Several recent applications of numerical methods based on the propagation of the wavefunction or kinetic Monte Carlo methods on soft semiconducting materials are reviewed.
Original languageEnglish
Pages (from-to)5941-5952
Number of pages12
JournalPhysical Chemistry Chemical Physics
Issue number39
Publication statusPublished - 26 Aug 2008


  • charge carrier dynamics
  • organic semiconductor
  • inorganic crystalline


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