Mistry, M;
Cottom, J;
Patel, K;
Shluger, AL;
Sosso, GC;
Pobegen, G;
(2021)
Modelling the interactions of NO in a-SiO2.
Modelling and Simulation in Materials Science and Engineering
10.1088/1361-651x/abdc69.
(In press).
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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 of NO in a-SiO2 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/1361-651x/abdc69 |
| Publisher version: | https://iopscience.iop.org/article/10.1088/1361-65... |
| Language: | English |
| Additional information: | As the Version of Record of this article is going to be/has been published on a gold open access basis under a CC BY 3.0 licence, this Accepted Manuscript is available for reuse under a CC BY 3.0 licence immediately. Although reasonable endeavours have been taken to obtain all necessary permissions from third parties to include their copyrighted content within this article, their full citation and copyright line may not be present in this Accepted Manuscript version. Before using any content from this article, please refer to the Version of Record on IOPscience once published for full citation and copyright details, as permission may be required. All third party content is fully copyright protected, and is not published on a gold open access basis under a CC BY licence, unless that is specifically stated in the figure caption in the Version of Record. See: https://creativecommons.org/licenses/by/3.0/ |
| 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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