Issue 34, 2023

Combining experiments on luminescent centres in hexagonal boron nitride with the polaron model and ab initio methods towards the identification of their microscopic origin

Abstract

The two-dimensional material hexagonal boron nitride (hBN) hosts luminescent centres with emission energies of ∼2 eV which exhibit pronounced phonon sidebands. We investigate the microscopic origin of these luminescent centres by combining ab initio calculations with non-perturbative open quantum system theory to study the emission and absorption properties of 26 defect transitions. Comparing the calculated line shapes with experiments we narrow down the microscopic origin to three carbon-based defects: C2CB, C2CN, and VNCB. The theoretical method developed enables us to calculate so-called photoluminescence excitation (PLE) maps, which show excellent agreement with our experiments. The latter resolves higher-order phonon transitions, thereby confirming both the vibronic structure of the optical transition and the phonon-assisted excitation mechanism with a phonon energy ∼170 meV. We believe that the presented experiments and polaron-based method accurately describe luminescent centres in hBN and will help to identify their microscopic origin.

Graphical abstract: Combining experiments on luminescent centres in hexagonal boron nitride with the polaron model and ab initio methods towards the identification of their microscopic origin

Supplementary files

Article information

Article type
Paper
Submitted
31 Mar 2023
Accepted
21 Jul 2023
First published
16 Aug 2023
This article is Open Access
Creative Commons BY license

Nanoscale, 2023,15, 14215-14226

Combining experiments on luminescent centres in hexagonal boron nitride with the polaron model and ab initio methods towards the identification of their microscopic origin

M. Fischer, A. Sajid, J. Iles-Smith, A. Hötger, D. I. Miakota, M. K. Svendsen, C. Kastl, S. Canulescu, S. Xiao, M. Wubs, K. S. Thygesen, A. W. Holleitner and N. Stenger, Nanoscale, 2023, 15, 14215 DOI: 10.1039/D3NR01511D

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