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Issue 8, 2016
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P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy

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Abstract

Coarse grained molecular dynamics simulations are performed for a mixture of poly(3-hexylthiophene) (P3HT) and diperylene bisimide (DiPBI). The effect of different annealing and cooling protocols on the morphology is investigated and the resulting domain structures are analyzed. In particular, π-stacked clusters of DiPBI molecules are observed whose size decreases with increasing temperature. Domain structure and diffusivity data suggest that the DiPBI subsystem undergoes an order → disorder phase transition between 700 and 900 K. Electronic structure calculations based on density functional theory are carried out after backmapping the coarse grained model onto an atomistic force field representation built upon first principles. UV/vis absorption spectra of the P3HT:DiPBI mixture are computed using time-dependent density functional linear response theory and recorded experimentally for a spin-coated thin film. It is demonstrated that the absorption spectrum depends sensitively on the details of the amorphous structure, thus providing valuable insight into the morphology. In particular, the results show that the tempering procedure has a significant influence on the material's electronic properties. This knowledge may help to develop effective processing routines to enhance the performance of bulk heterojunction solar cells.

Graphical abstract: P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy

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Publication details

The article was received on 03 Nov 2015, accepted on 02 Feb 2016 and first published on 02 Feb 2016


Article type: Paper
DOI: 10.1039/C5CP06704A
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2016,18, 6217-6227
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    P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy

    T. Winands, M. Böckmann, T. Schemme, P. T. Ly, D. H. de Jong, Z. Wang, C. Denz, A. Heuer and N. L. Doltsinis, Phys. Chem. Chem. Phys., 2016, 18, 6217
    DOI: 10.1039/C5CP06704A

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