Theoretical study of the local and charge-transfer excitations in model complexes of pentacene-C60 using tuned range-separated hybrid functionals

Cai Rong Zhang, John S. Sears, Bing Yang, Saadullah G. Aziz, Veaceslav Coropceanu*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

59 Scopus citations


The characteristics of the electronic excited states and the charge-transfer processes at organic-organic interfaces play an important role in organic electronic devices. However, charge-transfer excitations have proven challenging to describe with conventional density functional theory (DFT) methodologies due to the local nature of the exchange-correlation potentials often employed. Here, we examine the excited states of model pentacene-C 60 complexes using time-dependent DFT with, on one hand, one of the most popular standard hybrid functionals (B3LYP) and, on the other hand, several long-range corrected hybrid functionals for which we consider both default and nonempirically tuned range-separation parameters. The DFT results based on the tuned functionals are found to agree well with the available experimental data. The results also underline that the interface geometry of the complex has a strong effect on the energies and ordering of the singlet and triplet charge-transfer states.

Original languageEnglish (US)
Pages (from-to)2379-2388
Number of pages10
JournalJournal of Chemical Theory and Computation
Issue number6
StatePublished - Jun 10 2014

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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