Computer simulation of complex, strongly coupled nanometer-scale systems: Breaking the billion atom barrier

AbstractThe capabilities of polymer science and computational chemistry are reaching a point of convergence. New computer hardware and novel computational methods have created opportunities to investigate new polymeric materials, as well as to model and predict their properties. The recent arrival of massively parallel computers and new algorithms for sharing computational tasks among many processors now bring simulation sizes on the order of 109 atoms to within reasonable time limits and will allow for new studies in emerging fields such as molecular nanotechnology

Mesoscopic modelling of 2-CN-PPV/PPV polymer LED

Although optoelectronic devices made of polymers are very attractive ones (low cost, easy to make), problems related to charge transport, exciton quenching, among others, can be an obstacle for their performance. The use of heterojunctions made of two polymers can be a strategy for improving the efficiency of polymer light emitting diodes (PLEDs) at low bias. Here we present a theoretical study of the influence of bilayer structure in a PLED made of PPV and 2-CN-PPV, by adopting a mesoscopic approach. Our results show that the presence of the polymer/polymer interface improves charge injection and leads to a confinement of charges near it, which will increase the number recombination events in the middle of the device compared to the equivalent single-layer PLEDs.Fundação para a Ciência e a Tecnologia (FCT) Programa Operacional “Ciência , Tecnologia, Inovação” POCTI/CTM/41574/2001, CONC-REEQ/443/EEI/2001 e SFRH/BD/22143/200

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

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.European Community Fund (FEDER)Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência , Tecnologia, Inovação” – POCTI/CTM/41574/2001, CONC-REEQ/443/EEI/2005 e SFRH/BD/22143/200