Excited State Properties and Spectroscopy of Semiconductor Nanoparticles

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Molecular clusters based on carbon and silicon are highly interesting nanomaterials for potential applications in molecular electronics, materials science, medicine, and nano-photonics. Here we aim at the theoretical determination of electronic properties of Si- and C-based semiconductor particles after photoexcitation: their spectroscopic signatures, dynamical fate, and “tuning”. Using first principles electronic structure theory and time-dependent correlation function techniques, vibronically resolved absorption and emission will be determined. A special focus is on resonance Raman spectra. Correlation function approaches are highly efficient, opening a way towards the theoretical treatment of complex molecular structures. The inclusion of spin-orbit and other non-adiabatic couplings and their influence on spectra and excited state lifetimes is also of interest. The theory will be applied to pristine, mostly however to modified diamondoids including C/Si hybrids. For these species, we wish to design their electronic properties, e.g., fluorescence behaviour, by “electronic blending”, and provide fundamental understanding of the underlying photophysics.