El-Sayed, AM;
Watkins, MB;
Grasser, T;
Afanas'ev, VV;
Shluger, AL;
(2015)
Hydrogen-induced rupture of strained Si─O bonds in amorphous silicon dioxide.
Physical Review Letters
, 114
(11)
, Article 115503. 10.1103/PhysRevLett.114.115503.
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Abstract
Using ab initio modeling we demonstrate that H atoms can break strained Si─O bonds in continuous amorphous silicon dioxide (a-SiO(2)) networks, resulting in a new defect consisting of a threefold-coordinated Si atom with an unpaired electron facing a hydroxyl group, adding to the density of dangling bond defects, such as E' centers. The energy barriers to form this defect from interstitial H atoms range between 0.5 and 1.3 eV. This discovery of unexpected reactivity of atomic hydrogen may have significant implications for our understanding of processes in silica glass and nanoscaled silica, e.g., in porous low-permittivity insulators, and strained variants of a-SiO(2).
| Type: | Article |
|---|---|
| Title: | Hydrogen-induced rupture of strained Si─O bonds in amorphous silicon dioxide |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.114.115503 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.114.115503 |
| Language: | English |
| Additional information: | Copyright © 2015 American Physical Society. |
| 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/1463171 |
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