Ling, S; El-Sayed, A-M; Lopez-Gejo, F; Watkins, MB; Afanas'ev, VV; Shluger, AL; (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 , 109 310 - 313. 10.1016/j.mee.2013.03.028.

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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.

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