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, 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://www.sciencedirect.com/science/article/pii/S...

Documents
A computational study of Si-H bonds as precursors for neutral E ′ centres in amorphous silica and at the Si/SiO2 interface
[img]
[Download]
[img]
Preview
PDF
1-s2.0-S016793171300244X-main.pdf - Whole Document
Available under License Creative Commons Attribution.

1MB
Item Type:Article
Item Status:Live Archive

Abstract

Using computational modelling we investigate whether Si-H Bonds can serve as precursors for neutral 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 ′ 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 ′ centre and a proton attached to one of the nearby oxygen atoms. The proton can diffuse around the 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. © 2013 Elsevier B.V. All rights reserved.

Additional Information:Open Access funded by Engineering and Physical Sciences Research Council
Keywords:Computational modelling, Computational studies, Device reliability, DFT, Electron transfer, Interatomic potential, Negatively charged, Unpaired electrons, Charge transfer, Interfaces (materials), Point defects, Protons, Silica, Silicon, Silicon oxides, Amorphous silicon
Subjects:H Engineering > H611 Microelectronic Engineering
Divisions:College of Science > School of Mathematics and Physics
Related URLs:
ID Code:17699
Deposited On:24 Jul 2015 11:12

Repository Staff Only: item control page