A simple index for characterizing charge transport in molecular materials

Nicholas E. Jackson, Brett M. Savoie, Lin X. Chen, Mark A. Ratner*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


While advances in quantum chemistry have rendered the accurate prediction of band alignment relatively straightforward, the ability to forecast a noncrystalline, multimolecule systems conductivity possesses no simple computational form. Adapting the theory of classical resistor networks, we develop an index for quantifying charge transport in bulk molecular materials, without the requirement of crystallinity. The basic behavior of this index is illustrated through its application to simple lattices and clusters of common organic photovoltaic molecules, where it is shown to reproduce experimentally known performances for these materials. This development provides a quantitative computational means for determining a priori the bulk charge transport properties of molecular materials.

Original languageEnglish (US)
Pages (from-to)1018-1021
Number of pages4
JournalJournal of Physical Chemistry Letters
Issue number6
StatePublished - Mar 19 2015


  • charge transport
  • computational screening
  • noncrystalline
  • organic semiconductors
  • resistor theory

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry


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