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A key advantage of utilizing van der Waals materials as defect-hosting platforms for quantum applications is the controllable proximity of the defect to the surface or the substrate for improved light extraction, enhanced coupling with photonic elements, or more sensitive metrology. However, this aspect results in a significant challenge for defect identification and characterization, as the defect’s optoelectronic properties depend on the specifics of the atomic environment. Here we explore the mechanisms by which the environment can influence the properties of carbon impurity centres in hexagonal boron nitride (hBN). We compare the optical and electronic properties of such defects between bulk-like and few-layer films, showing alteration of the zero-phonon line energies, modifications to their phonon sidebands, and enhancements of their inhomogeneous broadenings. To disentangle the various mechanisms responsible for these changes, including the atomic structure, electronic wavefunctions, and dielectric screening environment of the defect center, we combine ab-initio calculations based on a density-functional theory with a quantum embedding approach. By studying a variety of carbon-based defects embedded in monolayer and bulk hBN, we demonstrate that the dominant effect of the change in the environment is the screening of the density-density Coulomb interactions within and between the defect orbitals. Our comparative analysis of the experimental and theoretical findings paves the way for improved identification of defects in low- dimensional materials and the development of atomic scale sensors of dielectric environments.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: Van-der-Waals materials, defect-hosting platforms, carbon impurity centers

刊行年月日: 2023-06-17

出版者: Wiley

掲載誌:

• Small (ISSN: 16136810) vol. 19 issue. 41 2300144

研究助成金:

• H2020 European Research Council 895369
• H2020 European Research Council 854843‐FASTCORR
• National Science Foundation DMR‐2237674

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1002/smll.202300144

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更新時刻: 2025-02-28 16:30:53 +0900

MDRでの公開時刻: 2025-02-28 16:30:53 +0900