Simulation of loss mechanisms in organic solar cells: a description of the mesoscopic Monte Carlo technique and an evaluation of the first reaction method

C Groves, Robin G E Kimber, Alison B Walker

Research output: Contribution to journalArticle

44 Citations (Scopus)


In this letter we evaluate the accuracy of the first reaction method (FRM) as commonly used to reduce the computational complexity of mesoscale Monte Carlo simulations of geminate recombination and the performance of organic photovoltaic devices. A wide range of carrier mobilities, degrees of energetic disorder, and applied electric field are considered. For the ranges of energetic disorder relevant for most polyfluorene, polythiophene, and alkoxy poly)(phenylene vinylene) materials used in organic photovoltaics, the geminate separation efficiency predicted by the FRM agrees with the exact model to better than 2%. We additionally comment on the effects of equilibration on low-field geminate separation efficiency, and in doing so emphasize the importance of the energy at which geminate carriers are created upon their subsequent behavior.
Original languageEnglish
Article number144110
Number of pages7
JournalJournal of Chemical Physics
Issue number14
Early online date12 Oct 2010
Publication statusPublished - 14 Oct 2010


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