4.7 Article

Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers

Journal

ADVANCED QUANTUM TECHNOLOGIES
Volume 4, Issue 3, Pages -

Publisher

WILEY
DOI: 10.1002/qute.202000118

Keywords

defect centers; optical absorption; transition metal dichalcogenides; quantum dots

Funding

  1. Belgian FNRS (PDR G.A.) [T.1077.15, T.0103.19]
  2. Communaute Francaise de Belgique (ARC AIMED G.A.) [15/19-09]
  3. EU FLAG-ERA_JTC2017 call
  4. Barcelona Supercomputing Center [INFRAIA-2016-1-730897]
  5. ICN2 (Barcelona, Spain) [654360, 717]
  6. Ramon y Cajal program (MINECO/AEI/FSE, UE) [RYC-2016-19344]
  7. Spanish MINECO [FIS2015-64886-C5-3-P]
  8. Severo Ochoa Program (MINECO) [SEV-2017-0706]
  9. CERCA programme of the Generalitat de Catalunya [2017SGR1506]
  10. EC H2020-INFRAEDI-2018-2020 MaX Materials Design at the Exascale CoE [824143]
  11. Netherlands sector plan program 2019-2023
  12. FRS-FNRS [2.5020.11]
  13. Zenobe Tier-1 supercomputer - Walloon G.A [1117545]
  14. PRACE DECI grant 2DSpin [G.A. 653838, FP7 RI-312763]
  15. PRACE DECI grant Pylight on Beskow [FP7 RI-312763, 653838]
  16. COST (European Cooperation in Science and Technology) [CA17126]

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The study investigates how defects change the properties of 2D materials and how to generate functionalities using these defects. By employing many-body perturbation theory, the optical absorption spectra of defected transition metal dichalcogenides can be obtained. Metal vacancies show a larger set of polarized excitons, making them good candidates as quantum emitters.
Even the best quality 2D materials have non-negligible concentrations of vacancies and impurities. It is critical to understand and quantify how defects change intrinsic properties, and use this knowledge to generate functionality. This challenge can be addressed by employing many-body perturbation theory to obtain the optical absorption spectra of defected transition metal dichalcogenides. Herein metal vacancies, which are largely unreported, show a larger set of polarized excitons than chalcogenide vacancies, introducing localized excitons in the sub-optical-gap region, whose wave functions and spectra make them good candidates as quantum emitters. Despite the strong interaction with substitutional defects, the spin texture and pristine exciton energies are preserved, enabling grafting and patterning in optical detectors, as the full optical-gap region remains available. A redistribution of excitonic weight between the A and B excitons is visible in both cases and may allow the quantification of the defect concentration. This work establishes excitonic signatures to characterize defects in 2D materials and highlights vacancies as qubit candidates for quantum computing.

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