Origin of P b 1 center at Si O 2 ∕ Si ( 100 ) interface: First-principles calculations

Based on first-principles calculations, we studied the generation behavior of ${P}_{b}$ centers at $\mathrm{Si}{\mathrm{O}}_{2}∕\mathrm{Si}$ interfaces, especially for ${P}_{b1}$ centers, under oxidation of Si(100) surfaces. ${P}_{b1}$ centers were found to be formed through successive O bridge-bond formation in oxidation processes. ${P}_{b1}$ centers are generated first after ${P}_{b0}$ center generation, but both types of ${P}_{b}$ center can exist simultaneously at the same $\mathrm{Si}{\mathrm{O}}_{2}∕\mathrm{Si}$ interface. The atomic and electronic structures of ${P}_{b1}$ centers agree with both the theoretically and the experimentally approved hyperfine structures, and the energy levels of gap states at ${P}_{b}$ centers correspond well with the experimental observations.