title: A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics.
abstract: This work presents a Density Functional Theory (DFT) study on the charge transport related properties of two quinoidal diketopyrrolopyrrole (DPP) based systems. System A, recently synthesized, shows high efficiency as n-type organic semiconductor material while system B, not synthesized yet, has a linking benzothiadiazole (BT) unit between DPP moieties and would display an ambipolar character. The use of tuned, long-range corrected (LRC) functionals allows one to predict HOMO, LUMO, and charge transport properties for compound A in concordance with those experimentally observed. The use of BT building blocks allows for a conclusion that compound B is expected to display balanced and efficient charge injection along with high mobilities both for holes and electrons, which points to its potential to obtain high performances as an ambipolar semiconductor.
authors.affiliation: Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, CNRS UMR-7575, Ecole Nationale Supérieure de Chimie de Paris, Chimie ParisTech, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05, France.|Department of Physical and Analytical Chemistry, University of Jaén, Campus "Las Lagunillas" s/n, 23071, Jaén, Spain.
authors.forename: Gregorio
authors.initials: G
authors.lastname: García
authors.affiliation: Department of Physical and Analytical Chemistry, University of Jaén, Campus "Las Lagunillas" s/n, 23071, Jaén, Spain.
authors.forename: José M
authors.initials: JM
authors.lastname: Granadino-Roldán
authors.affiliation: Instituto Andaluz de Ciencias de la Tierra, CSIC - University of Granada, Avda. de Las Palmeras no. 4, 18100, Armilla (Granada), Spain.
authors.forename: Alfonso
authors.initials: A
authors.lastname: Hernández-Laguna
authors.affiliation: Faculty of Pharmacy, University of Castilla-La Mancha, Paseo de los Estudiantes, s/n, 02071, Albacete, Spain.
authors.forename: Andrés
authors.initials: A
authors.lastname: Garzón
authors.affiliation: Department of Physical and Analytical Chemistry, University of Jaén, Campus "Las Lagunillas" s/n, 23071, Jaén, Spain.
authors.forename: Manuel
authors.initials: M
authors.lastname: Fernández-Gómez