Structure and disorder in squaraine-C60 organic solar cells: A theoretical description of molecular packing and electronic coupling at the donor-acceptor interface

Yao Tsung Fu, Demetrio A. Da Silva Filho, Gjergji Sini, Abdullah M. Asiri, Saadullah Gary Aziz, Chad Risko*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

Organic solar cells based on the combination of squaraine dyes (as electron donors) and fullerenes (as electron acceptors) have recently garnered much attention. Here, molecular dynamics simulations are carried out to investigate the evolution of a squaraine-C60 bilayer interface as a function of the orientation and order of the underlying squaraine layer. Electronic couplings between the main electronic states involved in exciton dissociation and charge (polaron pair) recombination are derived for donor-acceptor complexes extracted from the simulations. The results of the combined molecular-dynamics-quantum-mechanics approach provide insight into how the degree of molecular order and the dynamics at the interface impact the key processes involved in the photovoltaic effect. A combined molecular dynamics-quantum mechanics approach reveals the complex landscape of the intermolecular electronic couplings at the squaraine-C60 (donor-acceptor) bilayer interface as a function of the interfacial molecular packing and dynamics. Such aspects are of importance when considering the operation of organic solar cells.

Original languageEnglish (US)
Pages (from-to)3790-3798
Number of pages9
JournalAdvanced Functional Materials
Volume24
Issue number24
DOIs
StatePublished - Jun 25 2014

Keywords

  • donor-acceptor interfaces
  • intermolecular dynamics
  • intermolecular electronic couplings
  • molecular packing
  • organic solar cells

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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