β-Si3N4(0001)/Si(111) interface: Phosphorus defects, valence band offsets, and their role of passivating the interface states

This work investigates the β-Si3N4(0001)/Si(111) interface based on a model with fully saturated interface bonds. The charge transfer at the interface and band alignment are calculated. The band alignment is corrected by GW0 calculations. Furthermore, we investigate how substitutional phosphorus defects affect the electronic structure of the interface, in particular how they saturate the interface states and modify the valence band offsets.