Regensburg 2013 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 24: Organic Semiconductors
CPP 24.2: Vortrag
Mittwoch, 13. März 2013, 10:00–10:15, H40
Stochastic modeling of molecular charge transport networks — •Ole Stenzel1, Bjoern Baumeier2, Carl Poelking2, Denis Andrienko2, and Volker Schmidt1 — 1Ulm University, Ulm, Germany — 2Max Planck Institute for Polymer Research, Mainz, Germany
Theory and simulations have substantially contributed to our understanding of charge and energy transfer processes in amorphous organic semiconductors.[1] In this talk, we present a stochastic network model for charge transport simulations in amorphous organic semiconductors, which generalizes the correlated Gaussian disorder model to more realistic (off-grid) morphologies, where the information on positional disorder (and other properties) are gained by microscopic simulations.[2] The network model is based on tools from stochastic geometry. It includes an iterative dominance-competition model for positioning hopping sites in space, distance-dependent distributions for the vertex connectivity and electronic coupling elements, and a moving-average procedure for spatially correlated site energies. The field dependence of the hole mobility of the amorphous organic semiconductor, tris-(8-hydroxyquinoline)aluminum, which was calculated using the stochastic network model, showed good quantitative agreement with the prediction based on a microscopic approach. The stochastic model can be used to simulate large system sizes in realistic device geometries.
[1] V. Rühle et al., J. Chem. Theory Comput., 2011, 7 (10), 3335-
3345
[2] B. Baumeier et al., Phys. Rev. B, 2012, 86, 184202