Molecular-scale simulation of electronic processes in organic white light-emi ing and single-carrier devices: Steady-state and time-dependent responses

In this chapter we discuss the excited-state physics of organic semiconductors that may occur through monomolecular or bimolecular processes. The understanding of how these processes follow from fundamental laws of physics is necessary to develop a valid description of charge and exciton dynamics. The generation and decay of excited states most often takes place on a single molecule, the electronic structure of which strongly influences this process and in particular determines whether the decay is radiative or not. We also discuss intermolecular interactions giving rise to energy transfer between two molecules, with either one or both molecules in an excited state. Furthermore, we describe the details of the numerical methods that we consider in our models, that is, how to solve a time-dependent three-dimensional master equation and how to perform kinetic Monte Carlo simulations.