Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study

Bing Yang, Yuanping Yi, Cai Rong Zhang, Saadullah G. Aziz, Veaceslav Coropceanu, Jean Luc Brédas

Research output: Contribution to journalArticlepeer-review

71 Scopus citations

Abstract

Electronic delocalization effects have been proposed to play a key role in photocurrent generation in organic photovoltaic devices. Here, we study the role of charge delocalization on the nature of the charge-transfer (CT) states in the case of model complexes consisting of several pentacene molecules and one fullerene (C60) molecule, which are representative of donor/acceptor heterojunctions. The energies of the CT states are examined by means of time-dependent density functional theory (TD-DFT) using the long-range-corrected functional, ωB97X, with an optimized range-separation parameter, ω. We provide a general description of how the nature of the CT states is impacted by molecular packing (i.e., interfacial donor/acceptor orientations), system size, and intermolecular interactions, features of importance in the understanding of the charge-separation mechanism.

Original languageEnglish (US)
Pages (from-to)27648-27656
Number of pages9
JournalJournal of Physical Chemistry C
Volume118
Issue number48
DOIs
StatePublished - Dec 4 2014
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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