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

Groves, C.; Kimber, R.G.E.; Walker, A.B.

Abstract

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.

Citation

Groves, C., Kimber, R., & Walker, A. (2010). Simulation of loss mechanisms in organic solar cells: A description of the mesoscopic Monte Carlo technique and an evaluation of the first reaction method. The Journal of Chemical Physics, 133(14), Article 144110. https://doi.org/10.1063/1.3483603

• Journal Article Type: Article
• Publication Date: Oct 1, 2010
• Deposit Date: Oct 13, 2010
• Publicly Available Date: Mar 9, 2011
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 133
• Issue: 14
• Article Number: 144110
• DOI: https://doi.org/10.1063/1.3483603
• Keywords: Carrier mobility, Mesoscopic systems, Monte Carlo methods, Photovoltaic effects, Polymer blends, Solar cells.
• Public URL: https://durham-repository.worktribe.com/output/1547975