The effect of positional disorder and the Beer-Lambert law in organic photovoltaics : A kinetic Monte Carlo simulation analysis.

It is urgent to address climate change by radically changing our energy sources. Organic photovoltaics (OPVs) are a competitive clean energy emerging technology and will undoubtedly have a market niche in a world that needs to take advantage of every possible type of renewable energy. Recent studies have brought relevant improvements on internal efficiency, focusing on two properties at the interface: energetic disorder and bending. However, how positional disorder affects internal efficiency is still an open question. Here, we show that positional disorder is desired at the interface, but only up to a threshold value of 0.2 nm for poly p-phenylene vinylene. Using a kinetic Monte Carlo simulator, we realized that not enough excitons were reaching the interface, and introduced the Beer-Lambert law of attenuance to correct it. Furthermore, we realized that the same disorder that facilitates charge separation at the interface diminishes exciton and charge mobility in bulk, so we propose here a new morphology for the active layer of OPVs. Our suggestion implicates in better overall performance, improving not just the internal but the overall cell efficiency.

Exciton dissociation and charge carrier recombination processes in organic semiconductors.

Exciton dissociation and charge recombination processes in organic semiconductors, with thermal effects taken into account, are described in this paper. Here, we analyzed the mechanisms of polaron-excitons dissociation into free charge carriers and the consequent recombination of those carriers under thermal effects on two parallel π-conjugated polymers chains electronically coupled. Our results suggest that exciton dissociation in a single molecule give rise to localized, polaron-like charge carrier. Besides, we concluded that in the case of interchain processes, the bimolecular polaron recombination does not lead to an usual exciton state. Rather, this type of recombination leads to an oscillating dipole between the two chains. The recombination time obtained here for these processes are in agreement with the experimental results. Finally, our results show that temperature effects are essential to the relaxation process leading to polaron formation in a single chain, as in the absence of temperature, this process was not observed. In the case of two chains, we conclude that temperature effects also help the bimolecular recombination process, as observed experimentally.