Abstract
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.
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.