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Ab initio calculation of the local vibrational modes of the interstitial boron-interstitial oxygen defect in Si

Lookup NU author(s): Professor Patrick Briddon


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The first stage in the anneal of interstitial boron below room temperature in Czochralski-grown Si (Cz-Si) is the formation of the interstitial boron-oxygen (BiOi) defect. First principles modelling show that this defect has a structure similar to the interstitial carbon-oxygen complex. However, whereas the latter defect has been characterized by local vibrational mode infra-red spectroscopy, there is no information on the local vibrational modes of BiOi even though the defect is known to be a dominant interstitial boron defect in irradiated Cz-Si. Here, we carry out density functional calculations to determine its vibrational modes and respective isotope shifts, concluding that it possesses six local vibrational modes. As in the case of CA, we find an oxygen-related vibrational mode with frequency far below the 1136 cm-1 of the oxygen interstitial, characteristic of the three-fold coordinated oxygen. © 2005 IOP Publishing Ltd.

Publication metadata

Author(s): Carvalho A, Jones R, Coutinho J, Briddon PR

Publication type: Article

Publication status: Published

Journal: Journal of Physics Condensed Matter

Year: 2005

Volume: 17

Issue: 17

Pages: L155-L159

Print publication date: 04/05/2005

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing Ltd.


DOI: 10.1088/0953-8984/17/17/L01


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