First-principles calculation of X-ray photoelectron spectroscopy binding energy shift for nitrogen and phosphorus defects in 3C-silicon carbide

We systematically investigated the formation energies and the core-level X-ray photoelectron spectroscopy binding energy (XPSBE) shifts of nitrogen (N) 1s and phosphorus (P) 2p for defects including N and P in 3C-SiC by a first-principles calculation using the generalized gradient approximation, whose reliability for n-type defects was confirmed by some tests using the HSE06 hybrid functional. XPSBEs were separated into the local potential average around the impurity and the relaxation energy of the wave function to analyze the relationship between the XPSBE shift and the defect structures. It is difficult to understand the relaxation energy intuitively. The electrons localized around the impurity atom, which have energy levels in energy gaps, make a large contribution to the relaxation energies. Considering the formation energies, we predicted some XPS peaks expected to be found.