Optical properties of qubits from many-body perturbation theory: the boron vacancy in 2D hBN

ORAL

Abstract

Single-photon emission from defect centers in semiconductors plays a crucial role for their application in quantum technologies. These phenomena have been investigated mostly using phenomenological models or constrained-DFT calculations, but in-depth studies based on many-body perturbation theory are required for predictive accuracy on the absorption and emission mechanisms. In this work, we use non-equilibrium Green’s functions to study the absorption and emission of negatively-charged boron vacancies in 2D hexagonal boron nitride, which currently stands out among defect centers in 2D materials for its promise for quantum information and quantum sensing applications [1,2]. We calculate first the absorption spectrum by solving the equilibrium Bethe-Saltpeter equation (BSE); furthermore, we solve the non-equilibrium BSE to study the radiative recombination of the thermalized excitons and to compute the photoluminescence spectrum.

[1] A. Gottscholl et al., Nature Materials 19, 540-545 (2020)
[2] Y. Chen et al., ACS Appl. Mater. Interfaces 2020, 12, 22, 25464–25470

*European union’s Horizon 2020 research and innovation program under the Marie Sk lodowska-Curie grant agreement No 754354.
Simulation time was awarded by PRACE on Marconi at Cineca, Italy (project id. 2016163963)

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Presenters

  • Francesco Libbi

    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL

Authors

  • Francesco Libbi

    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL

  • Pedro Melo

    • University of Liege
    • Université de Liège
    • Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, Utrecht University

  • Zeila Zanolli

    • Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, Utrecht University

  • Matthieu Verstraete

    • University of Liege
    • Université de Liège
    • nanomat/Q-mat/CESAM, Université de Liège

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne