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Article Dans Une Revue Nanomaterials Année : 2023

Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles

Résumé

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 Si). Nevertheless, its behaviour at finite temperatures has been imprecisely linked to the metastability of the N Si 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 (← → g and ← → A tensors), elucidating the debate on the metastability of N Si. Finally, by computing thermodynamic charge transition levels within the GW method, we present reference values for the donor and acceptor levels of N Si .
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Dates et versions

hal-04186190 , version 1 (23-08-2023)

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Chloé Simha, Gabriela Herrero-Saboya, Luigi Giacomazzi, Layla Martin-Samos, Anne Hémeryck, et al.. Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles. Nanomaterials, 2023, 13 (14), pp.2123. ⟨10.3390/nano13142123⟩. ⟨hal-04186190⟩
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