Phonon-assisted luminescence in defect centers from many-body perturbation theory

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.

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Unconditional quantum teleportation between distant solid-state qubits
• Many-body perturbation theory calculations using the yambo code
• First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centre
• Defect-related photoluminescence of hexagonal boron nitride
• Coupling of excitons and defect states in boron-nitride nanostructures
• Single-spin magnetometry with multi-pulse sensing sequences
• Photoluminescence spectra of point defects in semiconductors: validation of first principles calculations

Cited by in corpus (9)

• Unveiling the Zero-Phonon Line of the Boron Vacancy Center by Cavity Enhanced Emission
• Quantum Optics Applications of Hexagonal Boron Nitride Defects
• Excitonic response in TMD heterostructures from first-principles: impact of stacking, twisting, and interlayer distance
• Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
• First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation
• Creation and Microscopic Origins of Single-Photon Emitters in Transition Metal Dichalcogenides and Hexagonal Boron Nitride
• Quantifying the creation of negatively charged boron vacancies in He-ion irradiated hexagonal boron nitride
• First-principles computational methods for quantum defects in two-dimensional materials: A perspective
• Phonon-assisted photoluminescence of bilayer MoS${}_2$ from first principles