Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers

Pedro Miguel M. C. de Melo, Zeila Zanolli, Matthieu Jean Verstraete

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

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.
Original languageEnglish
Article number2000118
Pages (from-to)1-8
Number of pages8
JournalAdvanced Quantum Technologies
Volume4
Issue number3
DOIs
Publication statusPublished - Mar 2021

Bibliographical note

Funding Information:
The authors wish to acknowledge important input, discussions, and stimulus from M. Terrones, B. Biel, and M. Palummo, as well as extensive support from the Yambo?developer?team. P.M.M.C.M. and M.J.V. acknowledge funding by the Belgian FNRS (PDR G.A. T.1077.15, T.0103.19, and an ?out? sabbatical grant to ICN2 Barcelona), and the Communaut? Fran?aise de Belgique (ARC AIMED G.A. 15/19-09). This publication is based upon work of the MELODICA project, funded by the EU FLAG-ERA_JTC2017 call. The work benefited from HPC-EUROPA3 (INFRAIA-2016-1-730897) H2020 Research Innovation Action hosted by the Theory and Simulation group at ICN2 supported by the Barcelona Supercomputing Center, and from the access provided by ICN2 (Barcelona, Spain) within the framework of the NFFA-Europe Transnational Access Activity (grant agreement No 654360, proposal ID 717, submitted by PMMCM). Z.Z. acknowledges support by the Ram?n y Cajal program RYC-2016-19344 (MINECO/AEI/FSE, UE), Spanish MINECO (FIS2015-64886-C5-3-P), the Severo Ochoa Program (MINECO, SEV-2017-0706), the CERCA programme of the Generalitat de Catalunya (Grant 2017SGR1506), the EC H2020-INFRAEDI-2018-2020 MaX Materials Design at the Exascale CoE(grant No. 824143), and the Netherlands sector plan program 2019?2023. Computational resources were provided by the Consortium des Equipements de Calcul Intensif (CECI), funded by FRS-FNRS G.A. 2.5020.11; the Zenobe Tier-1 supercomputer funded by Walloon G.A. 1117545; and by PRACE DECI grants 2DSpin and Pylight on Beskow (G.A. 653838 of H2020, and FP7 RI-312763). The authors thankfully acknowledge the computer resources at Mare Nostrum technical support provided by the Barcelona Supercomputing Center (Spanish Supercomputing Network, RES). This publication is also based upon work from COST Action TUMIEE (CA17126), supported by COST (European Cooperation in Science and Technology).

Publisher Copyright:
© 2021 The Authors. Advanced Quantum Technologies published by Wiley-VCH GmbH

Keywords

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

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