Color centers in hexagonal boron nitride (h-BN) are among the brightest emission centers known, yet the origins of these emission centers are not well understood. Here, using first-principles calculations in combination with the generating function method, we systematically elucidate the coupling of specific defects to the vibrational degrees of freedom. We show that the line shape of many defects exhibits strong coupling to high frequency phonon modes and that ${\mathrm{C}}_{\text{N}}$, ${\mathrm{C}}_{\text{B}}$, ${\mathrm{C}}_{\text{B}}-{\mathrm{C}}_{\text{N}}$ dimer, and ${\mathrm{V}}_{\text{B}}$ can be associated with experimental line shapes. Our detailed theoretical study serves as a guide to identify optically active defects in h-BN that can suit specific applications in photonic-based quantum technologies, such as single photon emitters, hybrid spin-photon interfaces, or spin-mechanics interfaces.

• Received 13 August 2020
• Revised 13 January 2021
• Accepted 17 February 2021

DOI:https://doi.org/10.1103/PhysRevB.103.115421

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by Bibsam.

Published by the American Physical Society