Towards a Reliable Methodology for Predicting Bandgaps in Conducting Polymers

摘要

While there is a great interest in conjugated organic polymers from both an experimental and theoretical level,there is not yet a relaible,useful method to theoretically predict the bandgaps of polymers,especially in the doped state.Such a method would enable further elucidation of the structure-property relationships needed for tuning bandgaps for particular applications such as organic light-emitting diodes (OLEDs),electrochromic windows,and photovoltaic devices.