title: Ab Initio Treatment of Disorder Effects in Amorphous Organic Materials: Toward Parameter Free Materials Simulation.
abstract: Disordered organic materials have a wide range of interesting applications, such as organic light emitting diodes, organic photovoltaics, and thin film electronics. To model electronic transport through such materials it is essential to describe the energy distribution of the available electronic states of the carriers in the material. Here, we present a self-consistent, linear-scaling first-principles approach to model environmental effects on the electronic properties of disordered molecular systems. We apply our parameter free approach to calculate the energy disorder distribution of localized charge states in a full polaron model for two widely used benchmark-systems (tris(8-hydroxyquinolinato)aluminum (Alq3) and N,N'-bis(1-naphthyl)-N,N'-diphenyl-1,1'-biphenyl-4,4'-diamine (α-NPD)) and accurately reproduce the experimental charge carrier mobility over a range of 4 orders of magnitude. The method can be generalized to determine electronic and optical properties of more complex systems, e.g. guest-host morphologies, organic-organic interfaces, and thus offers the potential to significantly contribute to de novo materials design.
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT) , Karlsruhe 76021, Germany.
authors.forename: Pascal
authors.initials: P
authors.lastname: Friederich
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT) , Karlsruhe 76021, Germany.
authors.forename: Franz
authors.initials: F
authors.lastname: Symalla
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT) , Karlsruhe 76021, Germany.
authors.forename: Velimir
authors.initials: V
authors.lastname: Meded
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT) , Karlsruhe 76021, Germany.
authors.forename: Tobias
authors.initials: T
authors.lastname: Neumann
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT) , Karlsruhe 76021, Germany.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Wenzel