Multi adducts of diphenylmethanofullerenes as electron acceptors for polymer solar cells: A quantum chemical study

P. Morvillo

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Abstract

In the present study, quantum chemical methods were applied to investigate the energy levels of the frontier orbital of mono and multi adducts of diphenylmethanofullerenes (DPMs). Recently these molecules have been used as electron acceptors in polymer solar cells showing interesting properties compared to the widely used [6, 6]-phenyl-C61-butyric acid methyl ester (PCBM). The geometries of all the investigated compounds were optimized with the density functional theory at the B3LYP/3-21G level of calculation. We studied the effect of electron-donating (methoxy and methyl thioether) and electron-withdrawing (fluorine) substituents (placed on the diphenylmethano addend in ortho, meta and para position of the phenyl rings), on the lowest unoccupied molecular orbital (LUMO) level of DPM. Afterward, we analysed all the possible isomers arising from bis and tris additions to fullerene cage. The LUMO level is significantly raised compared to the mono adduct but different isomers have different LUMO levels. Since the open circuit voltage (Voc) for polymer solar cells with ohmic contacts is proportional to the difference between the highest occupied molecular orbital (HOMO) of the donor polymer and the LUMO of the acceptor (fullerene), these bisadducts have the potential to increase the Vocof the corresponding devices. Copyright © 2013 American Scientific Publishers All rights reserved.
Original languageEnglish
Pages (from-to)5221 - 5226
Number of pages6
JournalJournal of Nanoscience and Nanotechnology
Volume13
Issue number7
DOIs
Publication statusPublished - Jul 2013
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Biomedical Engineering
  • Materials Science(all)
  • Condensed Matter Physics

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