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

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

Stirling, A.
•
Pasquarello, Alfredo  
•
Charlier, J. C.
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2000
Physical Review Letters

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.

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Type
research article
DOI
10.1103/PhysRevLett.85.2773
Web of Science ID

WOS:000089465100030

Author(s)
Stirling, A.
•
Pasquarello, Alfredo  
•
Charlier, J. C.
•
Car, R.
Date Issued

2000

Published in
Physical Review Letters
Volume

85

Issue

13

Start page

2773

End page

2776

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43416
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