Computational Studies of Organic Electronic Materials with Density Functional Theory Methods

摘要

Low-cost organic materials, including semiconductor polymers, have promising applications in such energy-related technologies as light emitting diodes and photovoltaics. However, electronic processes in these materials are not well understood because it is very difficult to probe them experimentally. We have been using molecule-based density functional theory (DFT) calculations to help enhance our understanding of such processes as exciton dissociation, charge separation and charge transport in organic photovoltaics. We focus on the connections with experimental results as well as the reliability of DFT methods.