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Issue 36, 2011
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Theory and simulation of organic solar cell model compounds: from atoms to excitons

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Abstract

We approach the electronic properties of a simple model of organic solar cells, a binary mixture of αα′-oligothiophenes and buckminsterfullerene, from a theoretical and numerical perspective. Close-packed model geometries are generated using a Monte Carlo method, the electronic structure is described by a reparametrized semiempirical Pariser–Parr–Pople Hamiltonian. All electronic properties, such as optical absorption spectra, tightly-bound charge transfer states and exciton bands, arise from the same atomistic Hamiltonian using a configuration interaction method involving single excitations. The absorption spectra are dominated by intramolecular contributions, whereas in the optical gap low-lying charge transfer states are predicted. The efficiency of the solar cell crucially depends on the structure of the charge-transfer exciton bands and on the relaxation mechanism. We discuss how these findings may help improve the design of organic solar cells from an excitonic view.

Graphical abstract: Theory and simulation of organic solar cell model compounds: from atoms to excitons

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Publication details

The article was received on 18 May 2011, accepted on 19 Jul 2011 and first published on 08 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP21598A
Citation: Phys. Chem. Chem. Phys., 2011,13, 16247-16253
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    Theory and simulation of organic solar cell model compounds: from atoms to excitons

    B. Lampe and T. Koslowski, Phys. Chem. Chem. Phys., 2011, 13, 16247
    DOI: 10.1039/C1CP21598A

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