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Coarse-grained kinetic modelling of bilayer heterojunction organic solar cells (Articolo in rivista)

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Coarse-grained kinetic modelling of bilayer heterojunction organic solar cells (Articolo in rivista) (literal)

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Casalegno M.; Carbonera C.; Luzzati S.; Raos G. (2012)
Coarse-grained kinetic modelling of bilayer heterojunction organic solar cells
in Organic electronics (Print); elsevier B.V., Amsterdam (Paesi Bassi)
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Casalegno M.; Raos G.: Politecn Milan, Dipartimento Chim Mat & Ingn Chim G Natta, I-20131 Milan, Italy Carbonera C.: Eni SpA, Ist ENI Donegani, Res Ctr Nonconvent Energies, I-28100 Novara, Italy Luzzati S.: CNR, Ist Studio Macromol, I-20133 Milan, Italy (literal)

Titolo

Coarse-grained kinetic modelling of bilayer heterojunction organic solar cells (literal)

Abstract

The on-lattice kinetic Monte Carlo (KMC) method provides a powerful tool to simulate the J-V properties of organic solar cells. However, the computational cost associated with charge injection may limits its applicability. In the attempt to overcome this limitation, we describe in this paper a coarse-grained numerical approach to photocurrent generation in bilayer heterojunction solar cells. Starting from the KMC algorithm, a self-consistent numerical procedure is proposed to find the steady-state solutions of the kinetic equations describing particle dynamics in one dimension across the layer thickness. Our model incorporates the generation, transport and recombinations of charge carriers, excitons, and electron/hole pairs, whose introduction is required to correctly describe interfacial phenomena at the coarse-grained level. A continuum model of the electrostatic interactions among charge carriers is proposed and used to compute their hopping rates during the simulation. The model is used to investigate the J-V properties of Cathode/PCBM/P3HT/PEDOT:PSS/ITO bilayer devices, showing that Fermi level pinning at the Cathode/PCBM interface must be invoked to accurately model the experimental behavior. From the fitting to the experimental J-V data, we conclude the short-circuit current density to be mainly associated with a high exciton diffusion length. The analogies and differences between our model and existing KMC and drift-diffusion approaches are also discussed. (literal)

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