Gap variability upon packing in organic photovoltaics
Published version
Peer-reviewed
Repository URI
Repository DOI
Type
Change log
Authors
Abstract
The variation of the HOMO-LUMO band gap is explored for varying packing arrangements of the 4mod BT-4TIC donor-acceptor molecule pair, by means of a high-throughput ab-initio random structure search of packing possibilities. 350 arrangements of the dimer have been relaxed from initial random dispositions, using non-local density-functional theory. We find that the electronic band gap varies within 0.3 eV, and that this magnitude, the binding energy, and the geometry are not significantly correlated. A clearly favoured structure is found with a binding energy of 1.75±0.07 eV, with all but three other arrangements displaying values of less than one third of this highest binding one, which involves the aliphatic chain of 4TIC.
Description
Funder: Merck; funder-id: http://dx.doi.org/10.13039/100004334
Keywords
Journal Title
Conference Name
Journal ISSN
Volume Title
Publisher
Publisher DOI
Sponsorship
Spain’s MINECO (project FIS2015-64886-C5-1-P)
European Union (Horizon 2020 research and innovation program under the grant agreement No. 676531 (project E-CAM)