Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 16: Organic Electronics and Photovoltaics: Transport of Charges - from Molecules to Devices (joint session with HL, TT)
CPP 16.3: Vortrag
Dienstag, 17. März 2015, 10:00–10:15, C 130
Simulation of Charge Transport in Organic Self-Assembled Monolayers for Applications in Field-Effect Transistors — •Susanne Leitherer1, Christof Jäger2, Marcus Halik3, Tim Clark2, and Michael Thoss1 — 1Institute for Theoretical Physics, University Erlangen-Nürnberg, Germany — 2Computer-Chemie-Centrum, University Erlangen-Nürnberg, Germany — 3Institute of Polymer Materials, University Erlangen-Nürnberg, Germany
We study charge transport through self-assembled monolayers (SAMs), which are used in field-effect transistors [1], employing a combination of molecular-dynamics simulations, semiempirical electronic structure calculations and Landauer transport theory. In particular, we investigate SAMs consisting of multifunctional molecules, where the active π-system is linked to a flexible insulating alkyl-chain. We find a close relation between the transport characteristics and the structural and electronic properties of the SAM [2]. For selected systems, we analyze pathways for efficient charge transport by examining local currents in the molecular layers. The pathways are compared to those obtained using Metropolis Monte Carlo (MC) path searches. In order to study the time-dependence of the preferred electron paths, we consider snapshots of the system selected at different times of a MD simulation. To further examine the influence of fluctuations on the transport properties, we utilize a time-dependent approach of charge transport using time-dependent nonequilibrium Green’s function (NEGF) theory.
[1] C. Jäger et al., J. Am. Chem. Soc. 135, 4893 (2013)
[2] S. Leitherer et al., J. Chem Phys. 140, 204702 (2014)