title: Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings.
abstract: Taking the π-conjugated polymers PBDT[2X]T (X = H, F) as model systems, the effects of fluorine substitution on main-chain conformations, packing, and electronic couplings are examined. This combination of molecular dynamics simulations and solid-state NMR shows that a higher propensity for backbone planarity in PBDT[2F]T leads to more pronounced, yet staggered, chain stacking, which generally leads to higher electronic couplings and binding energy between neighboring chains.
authors.affiliation: Physical Science and Engineering Division, Solar & Photovoltaic Engineering Research Center (SPERC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia.|School of Chemistry and Biochemistry & Center for Organic Photonics and Electronics (COPE), Georgia Institute of Technology, Atlanta, GA, 30332-0400, USA.
authors.forename: Khanh
authors.initials: K
authors.lastname: Do
authors.affiliation: Physical Science and Engineering Division, Solar & Photovoltaic Engineering Research Center (SPERC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia.
authors.forename: Qasim
authors.initials: Q
authors.lastname: Saleem
authors.affiliation: Physical Science and Engineering Division, Solar & Photovoltaic Engineering Research Center (SPERC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia.
authors.forename: Mahesh Kumar
authors.initials: MK
authors.lastname: Ravva
authors.affiliation: Physical Science and Engineering Division, Solar & Photovoltaic Engineering Research Center (SPERC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia.
authors.forename: Federico
authors.initials: F
authors.lastname: Cruciani
authors.affiliation: Physical Science and Engineering Division, Solar & Photovoltaic Engineering Research Center (SPERC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia.
authors.forename: Zhipeng
authors.initials: Z
authors.lastname: Kan
authors.affiliation: Physical Science and Engineering Division, Solar & Photovoltaic Engineering Research Center (SPERC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia.
authors.forename: Jannic
authors.initials: J
authors.lastname: Wolf
authors.affiliation: Institute of Physical Chemistry, Westfälische Wilhelms-Universität Münster, Corrensstr. 28/30, D-48149, Münster, Germany. mhansen@uni-muenster.de.
authors.forename: Michael Ryan
authors.initials: MR
authors.lastname: Hansen
authors.affiliation: Physical Science and Engineering Division, Solar & Photovoltaic Engineering Research Center (SPERC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia. pierre.beaujuge@kaust.edu.sa.
authors.forename: Pierre M
authors.initials: PM
authors.lastname: Beaujuge
authors.affiliation: Physical Science and Engineering Division, Solar & Photovoltaic Engineering Research Center (SPERC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia. jean-luc.bredas@kaust.edu.sa.
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas
keywords: molecular dynamics; organic electronics; solid-state nuclear magnetic resonance; thin-film morphology; π-conjugated polymers