DFG SPP 1119 - Inorganic materials by gas-phase synthesis

The aim of the project is the elucidation of the complete disintegration and deposition mechanisms of a single-component precursor on purely theoretical grounds. The evaluation of new Prekursorsysteme currently based mostly on empirical observations, while mature "ab initio" methods to educate the relevant phenomena little. The recently developed GaN precursor BAZIGA is interesting because it forms depending on the deposition conditions of both thin films and nanostructures. Because of the essentially unimolecular decomposition routes, he is ideally suited to demonstrate the feasibility, accuracy and validity of a combined use of quantum mechanical and continuum mechanics prediction models. The latest "ab initio" quantum-mechanical methods are used to identify the critical pathways and to determine the corresponding rate parameters. Together with model-len to describe the convective and diffusive transport of mass, momentum and energy and the heat radiation, so that the deposition can be described in a reactor under real operating conditions. Based on the experiences of the last phase of the project and help with the process simulation is also a new reactor design that is ideal for quantitaive CVD experiments. The direct comparison between measured and calculated growth rates and progressions, allowing the validation of the theoretical approach, in view of the application to other systems. As a result of the project, the aim is to first get a complete picture of all operations during the MOVPE process of a non-trivial Einkompotnenten precursor at the molecular level Colare.