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

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] ;  [3]
  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)
  3. (United Kingdom)
Publication Date:
OSTI Identifier:
22493448
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
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