A n-vector model for charge transport in molecular semiconductors

Nicholas E. Jackson, Kevin L. Kohlstedt*, Lin X. Chen, Mark A. Ratner

*Corresponding author for this work

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Abstract

We develop a lattice model utilizing coarse-grained molecular sites to study charge transport in molecular semiconducting materials. The model bridges atomistic descriptions and structureless lattice models by mapping molecular structure onto sets of spatial vectors isomorphic with spin vectors in a classical n-vector Heisenberg model. Specifically, this model incorporates molecular topology-dependent orientational and intermolecular coupling preferences, including the direct inclusion of spatially correlated transfer integrals and site energy disorder. This model contains the essential physics required to explicitly simulate the interplay of molecular topology and correlated structural disorder, and their effect on charge transport. As a demonstration of its utility, we apply this model to analyze the effects of long-range orientational correlations, molecular topology, and intermolecular interaction strength on charge motion in bulk molecular semiconductors.

Original languageEnglish (US)
Article number204102
JournalJournal of Chemical Physics
Volume145
Issue number20
DOIs
StatePublished - Nov 28 2016

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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