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

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 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.

Authors:
;  [1];  [2];  [1]
  1. Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany)
  2. School of Chemistry, University of Sydney, Sydney, NSW 2006 (Australia)
Publication Date:
OSTI Identifier:
22493448
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AFFINITY; CHARGE CARRIERS; CHARGE TRANSPORT; ELECTRIC CONDUCTIVITY; ELECTRIC CURRENTS; ELECTRIC POTENTIAL; ELECTRODES; ELECTRONS; FIELD EFFECT TRANSISTORS; HAMILTONIANS; HOLES; HYDROGEN; IONIZATION; MONTE CARLO METHOD; POTENTIALS

Citation Formats

Bauer, Thilo, Jäger, Christof M., Jordan, Meredith J. T., Clark, Timothy, and Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY. A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors. United States: N. p., 2015. Web. doi:10.1063/1.4927397.
Bauer, Thilo, Jäger, Christof M., Jordan, Meredith J. T., Clark, Timothy, & Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY. A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors. United States. https://doi.org/10.1063/1.4927397
Bauer, Thilo, Jäger, Christof M., Jordan, Meredith J. T., Clark, Timothy, and Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY. 2015. "A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors". United States. https://doi.org/10.1063/1.4927397.
@article{osti_22493448,
title = {A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors},
author = {Bauer, Thilo and Jäger, Christof M. and Jordan, Meredith J. T. and Clark, Timothy and Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY},
abstractNote = {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.},
doi = {10.1063/1.4927397},
url = {https://www.osti.gov/biblio/22493448}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 4,
volume = 143,
place = {United States},
year = {Tue Jul 28 00:00:00 EDT 2015},
month = {Tue Jul 28 00:00:00 EDT 2015}
}