Abstract
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and electronic fluctuations into account. Here, we present a multiscale method based on a combination of molecular dynamics simulations, electronic structure calculations, and a transport theory that uses time-dependent non-equilibrium Green's functions. We apply the methodology to investigate the charge transport in C$_{60}$-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors.
Highlights
Understanding the mechanisms of charge transport in organic semiconductors is both of fundamental interest in condensed-matter physics and a prerequisite for applications, which range from solar cells and organic light-emitting devices or sensors to organic field-effect transistors (FETs)
The SAM is formed by fullerene-functionalized octadecyl-phosphonic acids (PAs) and C10-PA in a stoichiometric ratio of 1:3
We focus on charge transport within the SAM, the influence of a gate potential and the AlOx layer is not taken into account
Summary
Understanding the mechanisms of charge transport in organic semiconductors is both of fundamental interest in condensed-matter physics and a prerequisite for applications, which range from solar cells and organic light-emitting devices or sensors to organic field-effect transistors (FETs). Self-assembled monolayer field-effect transistors (SAMFETs) [1,2], containing thin films of π -conjugated molecules as semiconductor material, provide a promising platform for low-cost and flexible electronics. The existence of dynamic disorder requires a transport approach that takes different conformations and the mutual influence of structural and electronic properties into account [5]. This can be achieved by combining molecular-dynamics (MD) simulations, electronicstructure calculations, and transport theory in a multiscale fashion, facilitating transport simulations without a priori assumptions about the dominant transport mechanism [6,7,8]
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