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Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations

El-Sayed, A-M; Watkins, MB; Shluger, AL; Afanas'ev, VV; (2013) Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations. MICROELECTRONIC ENGINEERING , 109 68 - 71. 10.1016/j.mee.2013.03.027. Green open access

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Abstract

Using ab initio calculations we demonstrate that extra electrons in pure amorphous SiO2 can be trapped in deep band gap states. Classical potentials were used to generate amorphous silica models and density functional theory to characterise the geometrical and electronic structures of trapped electrons. Extra electrons can trap spontaneously on pre-existing structural precursors in amorphous SiO2 and produce ≈≈3.2 eV deep states in the band gap. These precursors comprise wide (⩾⩾130°°) O–Si–O angles and elongated Si–O bonds at the tails of corresponding distributions. The electron trapping in amorphous silica structure results in an opening of the O–Si–O angle (up to almost 180°°). We estimate the concentration of these electron trapping sites to be View the MathML source≈5×1019cm-3.

Type: Article
Title: Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.mee.2013.03.027
Publisher version: http://dx.doi.org/10.1016/j.mee.2013.03.027
Additional information: �© 2013 Elsevier B.V. All rights reserved. This work is licensed under a Creative Commons Attribution 3.0 Unported License.
Keywords: Silica defects, Electron trapping, Device Reliability, Deep state traps
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1404468
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