Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 46: Poster Session IV

CPP 46.46: Poster

Mittwoch, 14. März 2018, 11:00–13:00, Poster A

Exploring the design of a complex and versatile Kinetic Monte Carlo code, for organic electronics applications — •Leanne Paterson and Denis Andrienko — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

There is a vast and continuously growing interest in the field of organic electronics. Although in it's infancy with respect to inorganic competitors, it is clear that the use of organic materials in electronic devices can offer a cheaper, flexible and highly variable alternative. In order for the field to advance and maximise the capabilities of such devices, it is vital to understand the molecular processes involved. Kinetic Monte Carlo (KMC) simulations offer a method to investigate the movement of charge carriers through the organic material, with the possibility to incorporate effects such as recombination of carriers and coulomb interaction. Charge carrier movement in organic semiconductors can be described via a "hopping" mechanism. Each carrier hop or event, takes the system from state "a" to "b", there is a corresponding rate for this transition and a probability for it to occur, which can be represented by the master equation. KMC is one method of solving this master equation, giving a randomly generated trajectory of carrier movement within the organic material. The KMC code presented, uses a two-level variable step size method (VSSM) algorithm, to increase computational efficiency. The algorithm proceeds with pre-computed rates, calculated using Marcus theory, which are grouped corresponding to carrier type and position.