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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...

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Autores principales: Simha, Chloé, Herrero-Saboya, Gabriela, Giacomazzi, Luigi, Martin-Samos, Layla, Hemeryck, Anne, Richard, Nicolas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
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].
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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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