Mistry, M;
Cottom, J;
Patel, K;
Shluger, AL;
Sosso, GC;
Pobegen, G;
(2021)
Modelling the interactions and diffusion of NO in amorphous SiO₂.
Modelling and Simulation in Materials Science and Engineering
, 29
(3)
, Article 035008. 10.1088/1361-651x/abdc69.
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Abstract
Nitric oxide (NO) is often used for the passivation of SiC/SiO2 metal oxide semiconductor (MOS) devices. Although it is established experimentally, using XPS, EELS, and SIMS measurements, that the 4H-SiC/SiO2 interface is extensively nitridated, the mechanisms of NO incorporation and diffusion in amorphous (a)-SiO2 films are still poorly understood. We used Density Functional Theory (DFT) to simulate the diffusion of NO through a-SiO2 and correlate local steric environment in amorphous network to interstitial NO (NOi) incorporation energy and migration barriers. Using an efficient sampling technique we identify the energy minima and transition states for neutral and negatively charged NOi molecules. Neutral NO interacts with the amorphous network only weakly with the smallest incorporation energies in bigger cages. On the other hand NOi-1 binds at the intrinsic precursor sites for electron trapping.
| Type: | Article |
|---|---|
| Title: | Modelling the interactions and diffusion of NO in amorphous SiO₂ |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/1361-651x/abdc69 |
| Publisher version: | https://doi.org/10.1088/1361-651x/abdc69 |
| Language: | English |
| Additional information: | Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence (https://creativecommons.org/licenses/by/4.0/). Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
| 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/10119967 |
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