| The motivation of this research work is to investigate excited state dynamics of semiconductor systems using quantum computational techniques. The detailed ultrafast photoinduced processes, such as charge recombination, charge relaxation, energy/charge transfer, etc., sometimes cannot be fully addressed by spectroscopy experiments. The nonadiabatic molecular dynamics (NAMD), on the other hand, provides critical insights into the complex processes. In this thesis, we apply the NAMD simulation method to various semiconductor systems, ranging from bulk crystals, nanoparticles to clusters, to study the electronic and optical properties of semiconductors. The first chapter outlines important concepts in excited states dynamics and semiconductor disciplinary. The second chapter explains the theoretical methodology related to the research work, including approximations, computational methods and simulation details, etc. Starting from chapter three to chapter six, we present a comprehensive study focusing on silicon clusters, cadmium selenide quantum dots, cycloparaphenylenes and perovskites. Potential applications include solar harvesting, photoluminescence, energy transfer, etc. |
