Dangling bond defects at Si-SiO2 interfaces: Atomic structure of the P-b1 center

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, respectively. On the basis of calculated hyperfine parameters, we discard models of the P-b1 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 P-b1 center.


Published in:
Physical Review Letters, 85, 13, 2773-2776
Year:
2000
ISSN:
0031-9007
Other identifiers:
Laboratories:




 Record created 2009-10-08, last modified 2018-03-17


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