A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors
Bauer T, Jäger C, Jordan MJT, Clark T (2015)
Publication Status: Published
Publication Type: Journal article
Publication year: 2015
Journal
Publisher: American Institute of Physics (AIP)
Book Volume: 143
Journal Issue: 4
DOI: 10.1063/1.4927397
Abstract
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 fieldeffect 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. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
Authors with CRIS profile
Thilo Bauer
Computer-Chemie-Centrum (CCC)
Christof Jäger
Computer-Chemie-Centrum (CCC)
Timothy Clark
Computer-Chemie-Centrum (CCC)
Additional Organisation(s)
Involved external institutions
Australia (AU)How to cite
APA:
Bauer, T., Jäger, C., Jordan, M.J.T., & Clark, T. (2015). A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors. Journal of Chemical Physics, 143(4). https://doi.org/10.1063/1.4927397
MLA:
Bauer, Thilo, et al. "A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors." Journal of Chemical Physics 143.4 (2015).
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