Interfacial properties and growth dynamics of semiconductor interfaces

Abstract

We present computational results on dynamics and properties of semiconductor materials and interfaces. The adsorption of cyclooctyne on silicon can be shown to proceed barrierless into an on-top structure. Comparing different interfaces of the GaP/Si system, a preference for mixed interfaces (i.e. not purely Si/Ga or Si/P) can be found and understood in terms of the electrostatic potential across the interface and chemical bonding specifics. In further work, the electronic structure of mixed III/V semiconductors will be studied in the way described here for GaAs and used for the prediction of optical properties.