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.
|Title of host publication||Organic Solar Cells|
|Subtitle of host publication||Fundamentals, Devices, and Upscaling|
|Number of pages||52|
|State||Published - Aug 31 2014|
ASJC Scopus subject areas
- Engineering (all)
- Materials Science (all)