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Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles
Nitrogen is commonly implanted in silicon to suppress the diffusion of self-interstitials and the formation of voids through the creation of nitrogen–vacancy complexes and nitrogen–nitrogen pairs. Yet, identifying a specific N-related defect via spectroscopic means has proven to be non-trivial. Acti...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10384624/ https://www.ncbi.nlm.nih.gov/pubmed/37513135 http://dx.doi.org/10.3390/nano13142123 |
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author | Simha, Chloé Herrero-Saboya, Gabriela Giacomazzi, Luigi Martin-Samos, Layla Hemeryck, Anne Richard, Nicolas |
author_facet | Simha, Chloé Herrero-Saboya, Gabriela Giacomazzi, Luigi Martin-Samos, Layla Hemeryck, Anne Richard, Nicolas |
author_sort | Simha, Chloé |
collection | PubMed |
description | Nitrogen is commonly implanted in silicon to suppress the diffusion of self-interstitials and the formation of voids through the creation of nitrogen–vacancy complexes and nitrogen–nitrogen pairs. Yet, identifying a specific N-related defect via spectroscopic means has proven to be non-trivial. Activation energies obtained from deep-level transient spectroscopy are often assigned to a subset of possible defects that include non-equivalent atomic structures, such as the substitutional nitrogen and the nitrogen–vacancy complex. Paramagnetic N-related defects were the object of several electron paramagnetic spectroscopy investigations which assigned the so-called SL5 signal to the presence of substitutional nitrogen (N [Formula: see text]). Nevertheless, its behaviour at finite temperatures has been imprecisely linked to the metastability of the N [Formula: see text] center. In this work, we build upon the robust identification of the SL5 signature and we establish a theoretical picture of the substitutional nitrogen. Through an understanding of its symmetry-breaking mechanism, we provide a model of its fundamental physical properties (e.g., its energy landscape) based on ab initio calculations. Moreover by including more refined density functional theory-based approaches, we calculate EPR parameters ([Formula: see text] and [Formula: see text] tensors), elucidating the debate on the metastability of N [Formula: see text]. Finally, by computing thermodynamic charge transition levels within the GW method, we present reference values for the donor and acceptor levels of N [Formula: see text]. |
format | Online Article Text |
id | pubmed-10384624 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-103846242023-07-30 Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles Simha, Chloé Herrero-Saboya, Gabriela Giacomazzi, Luigi Martin-Samos, Layla Hemeryck, Anne Richard, Nicolas Nanomaterials (Basel) Article Nitrogen is commonly implanted in silicon to suppress the diffusion of self-interstitials and the formation of voids through the creation of nitrogen–vacancy complexes and nitrogen–nitrogen pairs. Yet, identifying a specific N-related defect via spectroscopic means has proven to be non-trivial. Activation energies obtained from deep-level transient spectroscopy are often assigned to a subset of possible defects that include non-equivalent atomic structures, such as the substitutional nitrogen and the nitrogen–vacancy complex. Paramagnetic N-related defects were the object of several electron paramagnetic spectroscopy investigations which assigned the so-called SL5 signal to the presence of substitutional nitrogen (N [Formula: see text]). Nevertheless, its behaviour at finite temperatures has been imprecisely linked to the metastability of the N [Formula: see text] center. In this work, we build upon the robust identification of the SL5 signature and we establish a theoretical picture of the substitutional nitrogen. Through an understanding of its symmetry-breaking mechanism, we provide a model of its fundamental physical properties (e.g., its energy landscape) based on ab initio calculations. Moreover by including more refined density functional theory-based approaches, we calculate EPR parameters ([Formula: see text] and [Formula: see text] tensors), elucidating the debate on the metastability of N [Formula: see text]. Finally, by computing thermodynamic charge transition levels within the GW method, we present reference values for the donor and acceptor levels of N [Formula: see text]. MDPI 2023-07-21 /pmc/articles/PMC10384624/ /pubmed/37513135 http://dx.doi.org/10.3390/nano13142123 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Simha, Chloé Herrero-Saboya, Gabriela Giacomazzi, Luigi Martin-Samos, Layla Hemeryck, Anne Richard, Nicolas Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles |
title | Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles |
title_full | Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles |
title_fullStr | Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles |
title_full_unstemmed | Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles |
title_short | Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles |
title_sort | deep levels and electron paramagnetic resonance parameters of substitutional nitrogen in silicon from first principles |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10384624/ https://www.ncbi.nlm.nih.gov/pubmed/37513135 http://dx.doi.org/10.3390/nano13142123 |
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