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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

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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