Dangling bond defects at Si-SiO2 interfaces: Atomic structure of the Pb1 center

Andras Stirling, Alfredo Pasquarello, J. C. Charlier, Roberto Car

Research output: Contribution to journalArticlepeer-review

117 Scopus citations


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 Pb and Pb0 defects at (111) and (100) interfaces, respectively. On the basis of calculated hyperfine parameters, we discard models of the Pb1 defect containing a first neighbor shell with an O atom or a strained bond. A novel model consisting of an asymmetrically oxidized dimer yields hyperfine parameters in excellent agreement with experiment and is proposed as the structure of the Pb1 center.

Original languageEnglish (US)
Pages (from-to)2773-2776
Number of pages4
JournalPhysical review letters
Issue number13
StatePublished - Jul 1 2000

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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