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Issue 8, 2018
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Structural determinants in the bulk heterojunction

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Abstract

Photovoltaics is one of the key areas in renewable energy research with remarkable progress made every year. Here we consider the case of a photoactive material and study its structural composition and the resulting consequences for the fundamental processes driving solar energy conversion. A multiscale approach is used to characterize essential molecular properties of the light-absorbing layer. A selection of bulk-representative pairs of donor/acceptor molecules is extracted from the molecular dynamics simulation of the bulk heterojunction and analyzed at increasing levels of detail. Significantly increased ground state energies together with an array of additional structural characteristics are identified that all point towards an auxiliary role of the material's structural organization in mediating charge-transfer and -separation. Mechanistic studies of the type presented here can provide important insights into fundamental principles governing solar energy conversion in next-generation photovoltaic devices.

Graphical abstract: Structural determinants in the bulk heterojunction

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Publication details

The article was received on 17 Dec 2017, accepted on 30 Jan 2018 and first published on 30 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP08435H
Citation: Phys. Chem. Chem. Phys., 2018,20, 5708-5720
  • Open access: Creative Commons BY license
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    Structural determinants in the bulk heterojunction

    A. Acocella, S. Höfinger, E. Haunschmid, S. C. Pop, T. Narumi, K. Yasuoka, M. Yasui and F. Zerbetto, Phys. Chem. Chem. Phys., 2018, 20, 5708
    DOI: 10.1039/C7CP08435H

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