Structural, vibrational, electronic and optical properties of organic thin films on semiconductorr surfaces calculated from first priciples

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Our project aims at overcoming the theoretical limitations in the characterization of the interface formed by thin organic layers on semiconductor surfaces. We perform accurate firstprinciples calculations of possible reaction paths, interface geometries, energetics, electronic, optical and vibronic properties using ultrasoft pseudopotentials and plane waves in combination with numerically efficient Green's functions-based approaches to include many-body effects. These tools will be developed and applied to a set of prototypical adsorption configurations. We want to study the functionalization of group IV and IV-IV surfaces with unsaturated hydrocarbons, in particular cycloalkenes and styrene, amines and ketones. Spectroscopic fingerprints such as vibrational spectra and surface optical anisotropies are calculated in order to allow for a meaningful comparison with experiment.