Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues

Hilde D. de Gier, Fatemeh Jahani , Ria Broer, Jan C. Hummelen, Remco W. A. Havenith*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

24 Citations (Scopus)

Abstract

A multidisciplinary approach involving organic synthesis and theoretical chemistry was applied to investigate a promising strategy to improve charge separation in organic photovoltaics: installing permanent dipoles in fullerene derivatives. First, a PCBM analogue with a permanent dipole in the side chain (PCBDN) and its reference analogue without a permanent dipole (PCBBz) were successfully synthesized and characterized. Second, a multiscale modeling approach was applied to investigate if a PCBDN environment around a central donor-acceptor complex indeed facilitates charge separation. Alignment of the embedding dipoles in response to charges present on the central donor-acceptor complex enhances charge separation. The good correspondence between experimentally and theoretically determined electronic and optical properties of PCBDN, PCBBz, and PCBM indicates that the theoretical analysis of the embedding effects of these molecules gives a reliable expectation for their influence on the charge separation process at a microscopic scale in a real device. This work suggests the following strategies to improve charge separation in organic photovoltaics: installing permanent dipoles in PCBM analogues and tuning the concentration of these molecules in an organic donor/acceptor blend.

Original languageEnglish
Pages (from-to)4664-4671
Number of pages8
JournalThe Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory
Volume120
Issue number27
DOIs
Publication statusPublished - 14-Jul-2016

Keywords

  • SOLAR-CELLS
  • EXCITON DISSOCIATION
  • DIELECTRIC-CONSTANT
  • FULLERENE ACCEPTORS
  • TRANSFER STATES
  • DONOR
  • INTERFACE
  • POLYMER
  • FIELD
  • HETEROJUNCTIONS

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