Tailored Theoretical Methods for the Simulation of Organic Electronics
In the field of "Organic Electronics" the theoretical descriptions lags the experimental and synthetic efforts behind and reliable theoretical methods for the description of organic materials are urgently needed. It is the long-term vision of this joint research endeavor to arrive at a comprehensive theoretical methodology allowing for rational design of materials for organic electronic applications. This project will largely benefit from the combined expertise of our groups in the quantum chemical description of electronic structures of large molecular systems and in the modeling of charge transfer in biological systems using more approximate quantum methods combined with classical mechanics. Together we plan to devise methods that are capable to capture the quantum nature of the elementary processes occurring in organic electronic materials on a large mesoscopic scale. Although the envisaged methodology will be generally applicable, within this suggested project we plan to use these methods to calculate electron and hole transfer rates in pentacene and N-heteroacenes as potential electron and hole transferring materials.