Structural determinants in the bulk heterojunction

Angela Acocella, Siegfried Höfinger, Ernst Haunschmid, Sergiu C. Pop, Tetsu Narumi, Kenji Yasuoka, Masato Yasui, Francesco Zerbetto

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)5708-5720
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number8
DOIs
Publication statusPublished - 2018 Jan 1

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solar energy conversion
Energy conversion
determinants
Solar energy
Heterojunctions
heterojunctions
renewable energy
molecular properties
Ground state
Molecular dynamics
Charge transfer
charge transfer
molecular dynamics
Molecules
ground state
Computer simulation
Chemical analysis
molecules
simulation
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Acocella, A., Höfinger, S., Haunschmid, E., Pop, S. C., Narumi, T., Yasuoka, K., ... Zerbetto, F. (2018). Structural determinants in the bulk heterojunction. Physical Chemistry Chemical Physics, 20(8), 5708-5720. https://doi.org/10.1039/c7cp08435h

Structural determinants in the bulk heterojunction. / Acocella, Angela; Höfinger, Siegfried; Haunschmid, Ernst; Pop, Sergiu C.; Narumi, Tetsu; Yasuoka, Kenji; Yasui, Masato; Zerbetto, Francesco.

In: Physical Chemistry Chemical Physics, Vol. 20, No. 8, 01.01.2018, p. 5708-5720.

Research output: Contribution to journalArticle

Acocella, A, Höfinger, S, Haunschmid, E, Pop, SC, Narumi, T, Yasuoka, K, Yasui, M & Zerbetto, F 2018, 'Structural determinants in the bulk heterojunction', Physical Chemistry Chemical Physics, vol. 20, no. 8, pp. 5708-5720. https://doi.org/10.1039/c7cp08435h
Acocella A, Höfinger S, Haunschmid E, Pop SC, Narumi T, Yasuoka K et al. Structural determinants in the bulk heterojunction. Physical Chemistry Chemical Physics. 2018 Jan 1;20(8):5708-5720. https://doi.org/10.1039/c7cp08435h
Acocella, Angela ; Höfinger, Siegfried ; Haunschmid, Ernst ; Pop, Sergiu C. ; Narumi, Tetsu ; Yasuoka, Kenji ; Yasui, Masato ; Zerbetto, Francesco. / Structural determinants in the bulk heterojunction. In: Physical Chemistry Chemical Physics. 2018 ; Vol. 20, No. 8. pp. 5708-5720.
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