β-Si_3N_4(0001)/Si(111) interface: Phosphorus defects, valence band offsets, and their role of passivating the interface states

摘要

This work investigates the β-Si_3N_4(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 GW_0 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.