(554e) Mathematical Modeling of Charge Transport in Conjugated-Polymer Materials | AIChE

(554e) Mathematical Modeling of Charge Transport in Conjugated-Polymer Materials


Spakowitz, A. J. - Presenter, Stanford University

Semiconducting polymers play an important role in a wide range of optical and electronic material applications. It is widely accepted that the polymer ordering impacts charge transport in such devices. However, the connection between molecular ordering and device performance is difficult to predict due to the current need for a mathematical theory of the physics that dictates charge transport in semiconducting polymers. Our molecular model of charge transport captures the intrachain and interchain hopping through an amorphous conjugated polymer environment. This effort combines our research group's modeling efforts in polymer conformational properties and reaction-diffusion phenomena to address the multiscale dynamics of charge transport in a heterogeneous material. The resulting model is capable of bridging molecular-level charge transport mechanisms to large scale transport behavior, thus facilitating direct comparison with experiments. We will discuss the impact of polymer configuration on charge transport and highlight the impact of percolation paths between crystallites in polycrystalline materials.