2 research outputs found
Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors
Charge transfer (CT) states and excitons are important in energy conversion processes that occur in organic light emitting devices (OLEDS) and organic solar cells. An ab initio density functional theory (DFT) method for obtaining CTâexciton electronic couplings between CT states and excitons is presented. This method is applied to two organic heterodimers to obtain their CTâexciton coupling and adiabatic energy surfaces near their CTâexciton diabatic surface crossings. The results show that the new method provides a new window into the role of CT states in excitonâexciton transitions within organic semiconductors.United States. Dept. of Energy (DEFG02- 07ER46474)David & Lucile Packard Foundation (Fellowship