Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) center

@article{Stirling2000DanglingBD,
  title={Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) center},
  author={Stirling and Pasquarello and Charlier and R Carter Car},
  journal={Physical review letters},
  year={2000},
  volume={85 13},
  pages={2773-6}
}
Using a first-principles approach, we characterize dangling bond defects at Si-SiO2 interfaces by calculating hyperfine parameters for several relaxed structures. Interface models, in which defect Si atoms remain close to crystalline sites of the substrate upon relaxation, successfully describe P(b) and P(b0) defects at (111) and (100) interfaces… CONTINUE READING