Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 22: Organic-Inorganic Hybrid Systems and Organic Films
O 22.12: Poster
Monday, March 7, 2016, 18:15–20:30, Poster E
Development of a New Update Mechanism for High Charge Carrier Densities in Kinetic Monte Carlo Simulations — •Markus Krammer1, Chris Groves2, and Karin Zojer1 — 1Institute of Solid State Physics and NAWI Graz, TU Graz, Austria — 2School of Engineering and Computing Science, Durham University, United Kingdom
Kinetic Monte Carlo simulations (KMC) have become a widely used tool to get a better understanding of the behaviour of charge transport in organic semiconductors and devices [1]. With the help of such simulations, the transport-related properties of a system are derived from the trajectories of all particles hopping through a three-dimensional grid of sites as a function of individually chosen site properties.
Regarding the update mechanism, the Full Dynamic Monte Carlo Method (DMC) and the so-called First Reaction Method (FRM) [2] are currently established. Where DMC recalculates all rates after each step, FRM performs only a very local update. This leads to highly accurate results but high computational costs for DMC and fast simulations but imprecise results for FRM. Especially for high charge carrier densities, both methods are inappropriate. In this connection our new update method combines low computational cost and high accuracy. We present the performance of this improved update mechanism for bulk simulations as well as simulations of injection from a metal contact to an organic semiconductor.
[1] R. Kimber et al., Phys. Rev. B, 86, 235206 (2012)
[2] C. Groves et al., J. Chem. Phys., 133, 144110 (2010)