title: Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions.
abstract: Donor-acceptor heterojunctions composed of thiophene oligomers and C60 fullerene were investigated with computational methods. Benchmark calculations were performed with time-dependent density functional theory. The effects of varying the density functional, the number of oligomers, the intermolecular distance, the medium polarization, and the chemical functionalization of the monomers were analyzed. The results are presented in terms of diagrams where the electronic states are classified as locally excited states, charge-transfer states, and delocalized states. The effects of each option for computational simulations of realistic heterojunctions employed in photovoltaic devices are evaluated and discussed.
authors.affiliation: Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1, D-45470 Mülheim, Germany.
authors.forename: Kakali
authors.initials: K
authors.lastname: Sen
authors.affiliation: Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1, D-45470 Mülheim, Germany.
authors.forename: Rachel
authors.initials: R
authors.lastname: Crespo-Otero
authors.affiliation: Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine-Universität Düsseldorf , Universitätsstrasse 1, D-40225 Düsseldorf, Germany.
authors.forename: Oliver
authors.initials: O
authors.lastname: Weingart
authors.affiliation: Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1, D-45470 Mülheim, Germany.
authors.forename: Walter
authors.initials: W
authors.lastname: Thiel
authors.affiliation: Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1, D-45470 Mülheim, Germany.
authors.forename: Mario
authors.initials: M
authors.lastname: Barbatti