A computational study of Si–H bonds as precursors for neutral E' centres in amorphous silica and at the Si/SiO2 interface

Ling, Sanliang, El-Sayed, Al-Moatasem, Lopez-Gejo, Francisco , Watkins, Matthew B., Afanas’ev, V.V. and Shluger, Alexander L. (2013) A computational study of Si–H bonds as precursors for neutral E' centres in amorphous silica and at the Si/SiO2 interface. Microelectronic Engineering, 109 . pp. 310-313. ISSN 0167-9317

Full content URL: http://dx.doi.org/10.1016/j.mee.2013.03.028

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A computational study of Si–H bonds as precursors for neutral E' centres in amorphous silica and at the Si/SiO2 interface
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Abstract

Using computational modelling we investigate whether Si–H Bonds can serve as precursors for neutral E′E′ centre formation in amorphous silica and at the Si/SiO2 interface. Classical inter-atomic potentials are used to construct models of a-SiO2 containing Si–H bonds. We then investigate the mechanism of dissociation of a Si–H bond to create a neutral E′E′ defect, that is a 3-coordinated silicon with an unpaired electron localised on it. We show that the Si–H bond is extremely stable, but as a result of hole injection it is significantly weakened and may dissociate, creating a neutral E′E′ centre and a proton attached to one of the nearby oxygen atoms. The proton can diffuse around the E′E′ centre and has a profound effect on the defect levels. We show that at a Si/SiO2 interface, the position of the proton can facilitate electron transfer from the Si substrate onto the defect, making it negatively charged.

Additional Information:Open Access funded by Engineering and Physical Sciences Research Council Under a Creative Commons license
Keywords:Si-H bonds, Neutral E' centres, Amorphous silica, Si/SiO2 interface, Device reliability, DFT, Charge transfer defects
Subjects:H Engineering > H611 Microelectronic Engineering
Divisions:College of Science > School of Mathematics and Physics
ID Code:17689
Deposited On:19 Aug 2015 15:49

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