Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell

Yuanzuo Li, Tönu Pullerits, Meiyu Zhao, Mengtao Sun

Research output: Contribution to journalArticlepeer-review

190 Citations (SciVal)


We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize band gap, optical absorption properties, intramolecular and intern-wreaths charge transfer, exciton binding energy, charge transfer integral, and the rate of charge transfer and recombination in the PC60BM:PDDTT Model of an organic,solar cell. These theoretical methods and calculation techniques only promote deeper understanding of the connection between chemical structures and the optical and electronic properties Of the donor-acceptor system but also can be used to rational design novel donor-acceptor system.
Original languageEnglish
Pages (from-to)21865-21873
JournalJournal of Physical Chemistry C
Issue number44
Publication statusPublished - 2011

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Chemical Physics (S) (011001060)

Subject classification (UKÄ)

  • Atom and Molecular Physics and Optics


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