Simulating charge transport in organic semiconductors and devices: a review

Abstract

The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. AbstractCharge transport simulation can be a valuable tool to better understand, optimise and design organic transistors (OTFTs), organic photovoltaics (OPVs), and light-emitting diodes (OLEDs). This review presents an overview of common charge transport and device models; namely drift-diffusion, master equation, mesoscale kinetic Monte Carlo and quantum chemical Monte Carlo, and a discussion of the relative merits of each. This is followed by a review of the application of these models as applied to charge transport in organic semiconductors and devices, highlighting in particular the insights made possible by modelling. The review concludes with an outlook for charge transport modelling in organic electronics.

Transport models in disordered organic semiconductors and their application to the simulation of thin‐film transistors

“…Before describing relevant mobility models, some theoretical points related to hopping probability, percolation theory and the transport energy concept are briefly described. For a deeper insight into these topics, interested readers are invited to refer to references 34–36 and 49 and the references therein.…”

“…The MC approach allows arbitrary complexity to be introduced. This is an advantage compared to the resolution of the ME, the latter requiring approximations …”

“…This is an advantage compared to the resolution of the ME, the latter requiring approximations. 49 The ME numerical resolution or the MC approach are often used to validate (or to invalidate) analytical and semi-analytical mobility models in the literature. [51][52][53][54][55][56][57][58][59][60][61][62][63][64][65] In both the ME and MC approaches, the frequency ij of the hopping transition for a carrier at E i to reach E j must be determined.…”

Computationally connecting organic photovoltaic performance to atomistic arrangements and bulk morphology

“…The majority of other investigations that employ this semi-classical Marcus treatment use a lattice-based model of a complete active layer, the morphology of which can be inferred from MD simulations [93], or by numerical methods such as modified Cahn-Hilliard [94][95][96][97] or Ising model techniques [98][99][100]. In these cases, the free energy, ∆E ij , takes into account any local variation in the energy levels (which is often selected from a density of state (DoS) distribution), the Coulomb interactions between nearby charge carriers and their images, as well as any contributions from the applied electric field across the morphology [96,97,101,102]. For the current investigation, we consider the zero-field, time-of-flight hole mobility (which characteristically occurs at low charge densities) in the bulk with no electrical contacts (and therefore no image charges).…”

The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals

“…9 Theoretical methods that reliably predict all relevant properties of yet unknown compounds would be extremely helpful because the time-consuming realization of the materials (synthesis, device fabrication and testing) could be focused. 10 At present, such predictions are wishful thinking for obvious reasons. The advantage of a given material does not derive from a single but from the interplay between various processes.…”