Modeling of Organic Light Emitting Diodes: From Molecular to Device Properties

The progress in modeling of charge transport in disordered organic semiconductors on various length scales, from atomistic to macroscopic, is reviewed. This includes evaluation of charge transfer rates from first principles, parametrization of coarse-grained lattice and off-lattice models, and solving the master and drift-diffusion equations. Special attention is paid to linking the length scales and improving the efficiency of the methods. All techniques are illustrated on an amorphous organic semiconductor, DPBIC, a hole conductor and electron blocker used in state of the art organic light emitting diodes (OLEDs). The outlined multiscale scheme can be used to predict OLED properties without fitting parameters, starting from chemical structures of compounds.