Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors

Susanne Leitherer; Christof Jaeger; Markus Halik; Tim Clark; Michael Thoss

doi:10.1063/1.4876035

Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors

Susanne Leitherer, Christof Jaeger, Markus Halik, Tim Clark, Michael Thoss

Friedrich-Alexander University Erlangen-Nürnberg

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Abstract

We have investigated the conductance properties of C₆₀-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors, employing a combination of molecular-dynamics simulations, semiempirical electronic structure calculations, and Landauer transport theory. The results reveal the close relation between the transport characteristics and the structural and electronic properties of the SAM. Furthermore, both local pathways of charge transport in the SAMs and the influence of structural fluctuations are analyzed.

Original language	English
Article number	204702
Pages (from-to)	204702
Journal	Journal of Chemical Physics
Volume	140
Issue number	20
Early online date	22 May 2014
DOIs	https://doi.org/10.1063/1.4876035
Publication status	Published - 2014

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ManuscriptAccepted author manuscript (Post-print), 3.05 MBLicence: CC BY-SA

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title = "Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors",

abstract = "We have investigated the conductance properties of C60-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors, employing a combination of molecular-dynamics simulations, semiempirical electronic structure calculations, and Landauer transport theory. The results reveal the close relation between the transport characteristics and the structural and electronic properties of the SAM. Furthermore, both local pathways of charge transport in the SAMs and the influence of structural fluctuations are analyzed.",

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AU - Leitherer, Susanne

AU - Jaeger, Christof

AU - Halik, Markus

AU - Clark, Tim

AU - Thoss, Michael

PY - 2014

Y1 - 2014

N2 - We have investigated the conductance properties of C60-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors, employing a combination of molecular-dynamics simulations, semiempirical electronic structure calculations, and Landauer transport theory. The results reveal the close relation between the transport characteristics and the structural and electronic properties of the SAM. Furthermore, both local pathways of charge transport in the SAMs and the influence of structural fluctuations are analyzed.

AB - We have investigated the conductance properties of C60-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors, employing a combination of molecular-dynamics simulations, semiempirical electronic structure calculations, and Landauer transport theory. The results reveal the close relation between the transport characteristics and the structural and electronic properties of the SAM. Furthermore, both local pathways of charge transport in the SAMs and the influence of structural fluctuations are analyzed.

U2 - 10.1063/1.4876035

DO - 10.1063/1.4876035

M3 - Article

SN - 0021-9606

VL - 140

SP - 204702

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 20

M1 - 204702

ER -

Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors

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