Charge transport in semiconductors with multiscale conformational dynamics

Alessandro Troisi, David Cheung, Denis Andrienko

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Abstract

In partially ordered organic semiconductors, the characteristic times of nuclear motion are comparable to those of charge carrier dynamics. It is impossible to describe charge transport using either static disorder models or temperature averaged electronic Hamiltonians. We build a model Hamiltonian which allows the study of charge transport whenever carrier and nuclear dynamics are not easily separable. Performing nanoseconds long molecular dynamics of a columnar mesophase of a discotic liquid crystal and evaluating electronic couplings, we identify realistic parameters of the Hamiltonian. All modes which are coupled to the electron dynamics can be described in the model Hamiltonian by a limited number of Langevin oscillators. This method can be applied to systems with both slow (nanoseconds) and fast (hundreds of femtoseconds) nuclear motions, i.e., with both dynamic and static disorder.
Original languageEnglish
Article number116602
Number of pages4
JournalPhysical Review Letters
Volume102
Issue number11
DOIs
Publication statusPublished - 20 Mar 2009

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Keywords

  • organic electronics
  • molecular dynamics

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