Theoretical study of the influence of the morphology in polymer-based devices functioning

Abstract

It is well known that the morphology of polymer-based optoelectronic devices can influence their efficiency, since the ways that polymer chains pack inside the active layer can influence not only the charge transport but also the optic properties of the device. By using a mesoscopic model we carried out computer experiments to study the influence of the polymer morphology on the processes of charge injection, transport, recombination and collection by the electrodes opposite to those where the injection of bipolar charge carriers take place. Our results show that for polymer layers where the conjugated segments have perpendicular and random orientation relative to the electrodes surface, the competition between charge collection and charge recombination is affected when the average conjugation length of the polymer strands increase. This effect is more pronounced with the increase of the potential barrier at polymer/electrode interfaces that limit charge injection and increase charge collection. For these molecular arrangements the intra-molecular charge transport plays a major role in device performance, being this effect negligible when the polymer molecules have their axis parallel to the electrodes. Although the polymer morphology modelled in this work is far from real, we believe that our model can give some insights on the role of the microstructure on the functioning of polymer-based devices.