Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
| Autor: | David Amblard, Gabriele D'Avino, Ivan Duchemin, Xavier Blase |
|---|---|
| Přispěvatelé: | Théorie de la Matière Condensée (NEEL - TMC), Institut Néel (NEEL), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA), ARC-Nucleart CEA Grenoble (NUCLEART), Laboratoire d'Innovation pour les Technologies des Energies Nouvelles et les nanomatériaux (LITEN), Institut National de L'Energie Solaire (INES), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de L'Energie Solaire (INES), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), ANR-20-CE29-0005,BSE-forces,Géométries dans l'état excité dans le formalisme de Bethe-Salpeter(2020) |
| Rok vydání: | 2022 |
| Předmět: |
[PHYS]Physics [physics]
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Condensed Matter - Materials Science Physics and Astronomy (miscellaneous) [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Materials Science [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] |
| Zdroj: | Physical Review Materials Physical Review Materials, 2022, 6 (6), pp.064008. ⟨10.1103/PhysRevMaterials.6.064008⟩ |
| ISSN: | 2475-9953 |
| DOI: | 10.48550/arxiv.2204.11671 |
| Popis: | We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body $GW$ formalism, taking as examples the paradigmatic carbon-dimer and $C_BV_N$ defects. We show that a single layer can be fragmented in polarizable finite-size areas reproducing faithfully the effect of the dielectric environment, dramatically facilitating the study at the many-body level of point defects in the dilute limit. The evolution of defect energy levels from the monolayer to a $n$-layer system due to increased screening, labeled polarization energies, follow a simple $({\Delta P}/n + P_{\infty})$ behavior. The coefficients $\Delta P$ and $P_{\infty}$ are found to be close-to-universal, with opposite signs for holes and electrons, characterizing mainly the host and the position of the defect (surface or bulk), but hardly the defect type. Our results rationalize the evolution of defect energy levels with layers number, allowing to safely extrapolate results obtained for the monolayer to few-layers, surface or bulk \textit{h}-BN. The present many-body fragment approach further opens the door to studying disordered 2D layers. Comment: Published in Phys. Rev. Materials 6, 064008 (2022) |
| Databáze: | OpenAIRE |
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