Inorganic and Organic Functionalisation of Silicon Studied by Density Functional Theory

The present report deals with different approaches to functionalize the silicon surface studied by density functional theory. With the examples of the adsorption of tert-butylphosphine (TBP) on a silicon surface and the prediction of the band gap for the diluted nitride system Ga(N, As), elemental questions in the growth of inorganic semiconductors via the chemical vapour deposition (CVD) technique are addressed. The organic functionalisation is presented on the basis of the monofunctional cyclooctyne and its bifunctional derivate. Whereby, the adsorption dynamics and the lifetime of intermediate structures are studied with the aid of ab initio molecular dynamic simulations. The scaling of large simulations on the resources of the High-Performance Computing Center Stuttgart is addressed in a final section.