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A multi-agent quantum Monte Carlo model for charge transport: application to organic field-effect transistors

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  • Thilo Bauer
  • Christof M. Jäger
  • Meredith J. T. Jordan
  • Timothy Clark
We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.
Original languageEnglish
Article number044114
JournalJournal of Chemical Physics
Volume143
Issue number4
DOIs
Publication statusPublished - 28 Jul 2015

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  • A multi-agent quantum

    Rights statement: Copyright (year) AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Bauer, T., Jager, C. M., Jordan, M. J. T. & Clark, T. (2015), 'A multi-agent quantum Monte Carlo model for charge transport: application to organic field-effect transistors', The Journal of Chemical Physics, 143, 044114, and may be found at 10.1063/1.4927397.

    Final published version, 6.16 MB, PDF document

    Licence: CC BY

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