title: DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives.
abstract: The effect of fluorine substitution on the molecular structure, crystal packing, and n-type semiconducting properties of a set of poly(arylene-ethynylene) polymers based on alternating thiadiazole and phenyl units linked through ethynylene groups has been studied by means of Density Functional Theory. As a result, an enlargement in the interplanar distance between cofacial polymer chains, as well as a decrease of the electronic coupling and electron mobility is predicted. On the other hand, fluorination could facilitate electron injection into the material. A polymer containing both alkoxy pendant chains and fluorine atoms is proposed as a compromise solution between efficiency of electron injection and charge transport within the material.
authors.affiliation: Renewable Energy Research Institute, University of Castilla-La Mancha, Paseo de la Investigación 1, 02071 Albacete, Spain.
authors.forename: Mónica
authors.initials: M
authors.lastname: Moral
authors.affiliation: Department of Chemistry, University of Burgos, Plaza Misael Bañuelos, s/n, 09001 Burgos, Spain.
authors.forename: Gregorio
authors.initials: G
authors.lastname: García
authors.affiliation: Department of Physical Chemistry, Faculty of Pharmacy, University of Castilla-La Mancha, Paseo de los Estudiantes, 02071 Albacete, Spain.
authors.forename: Andrés
authors.initials: A
authors.lastname: Garzón
authors.affiliation: Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas, s/n, 23071 Jaén, Spain.
authors.forename: José M
authors.initials: JM
authors.lastname: Granadino-Roldán
authors.affiliation: Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas, s/n, 23071 Jaén, Spain.
authors.forename: Manuel
authors.initials: M
authors.lastname: Fernández-Gómez