N-Heteropolyzyklen als Funktionsmaterialien

B02 - Multi-Scale Modeling of Energy and Charge Transfer in N-heteropolycycles

Subject Area General Theoretical Chemistry
Prof. Elstner – PCI, KIT

Project Description

The aim of the work proposed here is to further develop and apply multiscale simulation methods for the simulation of charge and energy transport of poly-N-heterocyclic compounds. The focus will be on (i) understanding the molecular mechanisms of charge transport and the structure-function relationship (ii) quantitative simulation of mobilities, and (iii) the design of new materials with improved transport properties. The developed methods will be further applied to investigate mechanism of aggregation induced emission (AIE).