Wednesday, April 27, 2011, 11:00 am — Bldg. 735 - Conf Rm B
Organic semiconductor devices show promise relative to traditional semiconductor devices in terms of energy efficiency and versatility. The function of organic semiconductors is characterized by the interplay between localized and delocalized excited states. Using constrained density functional theory, we show that the singlet-triplet CT state energy splitting in organic materials is appreciable and is material and geometry dependent. The prediction of this CT state splitting is used to guide the development of an organic light-emitting device with enhanced fluorescence. The effects of nuclear disorder on optical and transport properties in organic semiconductors are examined and a QM/MM computational method for carrying out this analysis is described. We present an ab initio method for obtaining the electronic coupling between CT states and excitons near the adiabatic avoided crossing and discuss the nonadiabatic transitions between these states.
Hosted by: Qin Wu
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