title: QM/QM approach to model energy disorder in amorphous organic semiconductors.
abstract: It is an outstanding challenge to model the electronic properties of organic amorphous materials utilized in organic electronics. Computation of the charge carrier mobility is a challenging problem as it requires integration of morphological and electronic degrees of freedom in a coherent methodology and depends strongly on the distribution of polaron energies in the system. Here we represent a QM/QM model to compute the polaron energies combining density functional methods for molecules in the vicinity of the polaron with computationally efficient density functional based tight binding methods in the rest of the environment. For seven widely used amorphous organic semiconductor materials, we show that the calculations are accelerated up to 1 order of magnitude without any loss in accuracy. Considering that the quantum chemical step is the efficiency bottleneck of a workflow to model the carrier mobility, these results are an important step toward accurate and efficient disordered organic semiconductors simulations, a prerequisite for accelerated materials screening and consequent component optimization in the organic electronics industry.
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (INT) , Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Pascal
authors.initials: P
authors.lastname: Friederich
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (INT) , Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Velimir
authors.initials: V
authors.lastname: Meded
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (INT) , Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Franz
authors.initials: F
authors.lastname: Symalla
authors.affiliation: Institute of Physical Chemistry (IPC), Karlsruhe Institute of Technology (KIT) , Kaiserstraße 12, 76131 Karlsruhe, Germany.
authors.forename: Marcus
authors.initials: M
authors.lastname: Elstner
authors.affiliation: Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (INT) , Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Wenzel