Item request has been placed! ×
Item request cannot be made. ×
loading  Processing Request

Universal polarization energies for defects in monolayer, surface, and bulk hexagonal boron nitride: A finite-size fragments G W approach

Item request has been placed! ×
Item request cannot be made. ×
loading   Processing Request
  • معلومة اضافية
    • Contributors:
      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)-Direction de Recherche Technologique (CEA) (DRT (CEA)); Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de L'Energie Solaire (INES); Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA); ANR-20-CE29-0005,BSE-forces,Géométries dans l'état excité dans le formalisme de Bethe-Salpeter(2020)
    • بيانات النشر:
      HAL CCSD
      American Physical Society
    • الموضوع:
      2022
    • Collection:
      Université Grenoble Alpes: HAL
    • نبذة مختصرة :
      International audience ; 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 CBVN 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 (ΔP/n+P∞) behavior. The coefficients ΔP and P∞ 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.
    • Relation:
      info:eu-repo/semantics/altIdentifier/arxiv/2204.11671; hal-03703875; https://cnrs.hal.science/hal-03703875; https://cnrs.hal.science/hal-03703875/document; https://cnrs.hal.science/hal-03703875/file/manuscript_HAL.pdf; ARXIV: 2204.11671
    • الرقم المعرف:
      10.1103/PhysRevMaterials.6.064008
    • Rights:
      info:eu-repo/semantics/OpenAccess
    • الرقم المعرف:
      edsbas.894BE27B