Abstract
Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be measured to perform the readout of the information stored in a quantum bit, or to detect temperature variations. The investigation of phonon-assisted luminescence usually employs phenomenological models, such as that of Huang and Rhys, with restrictive assumptions that can fail to be predictive. In this work, we predict luminescence and study exciton-phonon couplings within a rigorous many-body perturbation theory framework, an analysis that has never been performed for defect centers. In particular, we study the optical emission of the negatively charged boron vacancy in 2D hexagonal boron nitride, which currently stands out among defect centers in 2D materials thanks to its promise for applications in quantum information and quantum sensing. We show that phonons are responsible for the observed luminescence, which otherwise would be dark due to symmetry. We also show that the symmetry breaking induced by the static Jahn-Teller effect is not able to describe the presence of the experimentally observed peak at 1.5 eV.
| Original language | English |
|---|---|
| Article number | 167401 |
| Number of pages | 6 |
| Journal | Physical Review Letters |
| Volume | 128 |
| Issue number | 16 |
| DOIs | |
| Publication status | Published - 18 Apr 2022 |
Bibliographical note
Funding Information:This project has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 754354 and was supported by the NCCR MARVEL, a National Centre of Competence in Research, funded by the Swiss National Science Foundation (Grant No. 182892), and H2020 MaX Centre of Excellence on “Materials design at the Exascale,” Grant Agreement No. 824143. M. J. V. and P. M. M. C. were funded by the Fonds de la Recherche Scientifique (FRS-FNRS Belgium) through PdR Grant No. T.0103.19—ALPS. Simulation time was awarded by PRACE on Marconi at Cineca, Italy (Project No. 2016163963) and by PRACE optospin on Mare Nostrum at Barcelona Supercomputing center, Spain (Project No. 2020225411). Z. Z. and P. M. M. C. acknowledge financial support by the Netherlands Sector Plan program 2019-2023. M. J. V. acknowledges funding from Federation Wallonie Bruxelles through Actions de Recherches Concertées project DREAMS g.a. ARC 21/25-11.
Publisher Copyright:
© 2022 American Physical Society
Funding
This project has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 754354 and was supported by the NCCR MARVEL, a National Centre of Competence in Research, funded by the Swiss National Science Foundation (Grant No. 182892), and H2020 MaX Centre of Excellence on “Materials design at the Exascale,” Grant Agreement No. 824143. M. J. V. and P. M. M. C. were funded by the Fonds de la Recherche Scientifique (FRS-FNRS Belgium) through PdR Grant No. T.0103.19—ALPS. Simulation time was awarded by PRACE on Marconi at Cineca, Italy (Project No. 2016163963) and by PRACE optospin on Mare Nostrum at Barcelona Supercomputing center, Spain (Project No. 2020225411). Z. Z. and P. M. M. C. acknowledge financial support by the Netherlands Sector Plan program 2019-2023. M. J. V. acknowledges funding from Federation Wallonie Bruxelles through Actions de Recherches Concertées project DREAMS g.a. ARC 21/25-11.
Keywords
- Color centers
- Excitons
- First-principles calculations
- Luminescence
- phonons
- Vacancies
- Quantum metrology
- Quantum information with solid state qubits