Modeling the electronic and optical processes in organic solar cells: Density functional theory and beyond

Jean-Luc Bredas*, Veaceslav Coropceanu, Curtis Doiron, Yao Tsung Fu, Thomas Körzdörfer, Laxman Pandey, Chad Risko, John Sears, Bing Yang, Yuanping Yi, Cairong Zhang

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations

Abstract

We describe some of the computational methodologies that are being used in our research group to develop a better understanding of the geometric and electronic structure at the organic-organic interfaces present in the active layer. We focus, in particular, on the nature of the excitons that are formed upon photoexcitation of small-gap conjugated polymers and on the exciton-dissociation and charge-transfer processes at donor-acceptor interfaces. The local morphology at the pentacene-C60 interface is discussed on the basis of molecular dynamics simulations.

Original languageEnglish (US)
Title of host publicationOrganic Solar Cells
Subtitle of host publicationFundamentals, Devices, and Upscaling
PublisherPan Stanford Publishing Pte. Ltd.
Pages537-588
Number of pages52
ISBN (Electronic)9789814463669
ISBN (Print)9789814463652
DOIs
StatePublished - Aug 31 2014

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

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