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Study of the cold charge transfer state separation at the TQ1/PC71BM interface
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 38, no 14, 1039-1048 p.Article in journal (Refereed) Published
Abstract [en]

Charge transfer (CT) state separation is one of the most critical processes in the functioning of an organic solar cell. In this article, we study a bilayer of TQ1 and PC71BM molecules presenting disorder at the interface, obtained by means of Molecular Dynamics. The study of the CT state splitting can be first analyzed through the CT state splitting diagram, introduced in a previous work. Through this analysis, we identify the possibility of CT state splitting within Marcus Theory in function of the electric field. Once the right range of electric fields has been identified, we perform Kinetic Monte Carlo simulations to estimate percentages and times for the CT state splitting and the free charge carriers collection. Statistical information extracted from these simulations allows us to highlight the importance of polarization and to test the limits of the predictions given by the CT state splitting diagram. (c) 2017 Wiley Periodicals, Inc.

Place, publisher, year, edition, pages
WILEY , 2017. Vol. 38, no 14, 1039-1048 p.
Keyword [en]
organic solar cell; kinetic Monte Carlo; charge transfer state; TQ1; PCBM
National Category
Biophysics
Identifiers
URN: urn:nbn:se:liu:diva-137374DOI: 10.1002/jcc.24776ISI: 000399644400002PubMedID: 28318028OAI: oai:DiVA.org:liu-137374DiVA: diva2:1096706
Note

Funding Agencies|SeRC (Swedish e-Science Research Center); SNIC (Swedish National Infrastructure for Computing) [snic 2015-1-420]

Available from: 2017-05-18 Created: 2017-05-18 Last updated: 2017-05-18

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CiteExportLink to record
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Citation style
  • apa
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  • modern-language-association-8th-edition
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  • Other style
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