Abstract
We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations.
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Fu, YT., Yi, Y., Coropceanu, V. et al. Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review. Sci. China Chem. 57, 1330–1339 (2014). https://doi.org/10.1007/s11426-014-5184-x
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DOI: https://doi.org/10.1007/s11426-014-5184-x