Modeling of the charge carrier transport in organic materials

Conjugated polymers and self-organizing organic molecules are promising materials for low-cost and easy-processing optoelectronic devices. Their semiconducting properties make them interesting candidates for use in field-effect transistors, different types of sensors and switches, light emitting diodes, etc. The application of these materials is critically dependent on their ability to transport charge carriers and possibilities to modulate this transport by external stimuli. Thus, understanding of the charge transport mechanism is very important. The dissertation will focus on the development of the charge carrier transport models combining the quantum mechanical description of the charge carrier states and semi-classical solution of their intermolecular hopping. An important part of the thesis will be calculation of statistical distributions of the molecular parameters in particular organic materials using quantum chemical and molecular dynamical methods. Aim of the thesis is elucidation of the relationship between the chemical structure of molecules and their macroscopic electrical and optical properties. Based on these findings, new molecular materials for optoelectronic devices with improved performance characteristics should be suggested.