FOR 1282 - Controlling the Electronic Structure of Semiconductor Nanoparticles by Doping and Hybrid Formation

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The research unit FOR 1282 perfoms comprehensive investigation into the electronic structures of modified or functionalized semiconductor nanoparticles and nanoparticles aggregates, with the particular goal of controlling their structural, electronic and optical properties through doping and formation of hybrid systems with metals. For these purpose, a detailed understanding of the modification of the electronic structures and of the dynamics upon formation of hybrid systems or atom substitution is needed, with the final goal of identifying and proposing suitable building blocks for novel materials with unique optical and electronic properties. The experimental program covers studies on size-selected particles in the gas phase as well as deposited cluster nanostructures, focusing on the technologically important elements carbon and silicon. Nanodiamonds (diamondoids), their aggregates with sp² moieties, hybrids with metal clusters as well as doped and modified carbon/silicon clusters will be characterized by IR, optical, UV, and X-ray spectroscopies as well as scanning tunnelling microscopy. Theoretical tools, such as time-dependent density functional theory combined with efficient sampling techniques as well as sophisticated time-dependent approaches for the simulation of coupled electron-nuclear non-adiabatic dynamics and spectroscopic observables will further be used and advanced, allowing us to establish an understanding of the influence of doping and hybrid formation on the optical properties and the electronic coupling. The discoveries and findings of the first funding period, namely successful experimental characterization of nanoparticles, the generation of metal-carbon nanoparticle-hybrids and theoretical predictions for new and promising compounds provide a broad base for a prosperous second period. The study of more complex structures, such as aggregates and hybrids with metals is the major focus in the second period.

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