Identification of carbon-related color centers in hBN by high-resolution ab initio photoluminescence modeling
Abstract
Identification of optically active defects in hexagonal boron nitride (hBN) remains challenging because different defect candidates can produce similar calculated photoluminescence (PL) lineshapes. Here, we demonstrate that force-constant embedding methodology can be extended to calculate high-resolution, vibrationally resolved PL lineshapes in the polar layered material hBN. Benchmarking against the carbon dimer defect, responsible for the 4.1 eV emission, we show that the methodology accurately reproduces the low-energy acoustic phonons and fine spectral features that are inaccessible when using direct supercell calculations. Applying the methodology to neutral carbon trimers (C2 CB and C2 CN), we find that the calculated PL lineshape and excitation energy of C2 CN closely match the low-temperature spectrum of the emitter with a zero-phonon line at 1.54 eV. These results establish high-resolution phonon-sideband modeling as a powerful tool for discriminating among candidate defects in polar materials.
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BibTeX
@misc{zalandauskas2026identification,
title = {{Identification of carbon-related color centers in hBN by high-resolution ab initio photoluminescence modeling}},
author = {Vytautas Žalandauskas and Marek Maciaszek and Marianne Etzelmüller Bathen and Julius Janušonis and Tadas Paulauskas and Lukas Razinkovas},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.20127},
eprint = {2610.20127},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.20127},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Identification of carbon-related color centers in hBN by high-resolution ab initio photoluminescence modeling
AU - Vytautas Žalandauskas
AU - Marek Maciaszek
AU - Marianne Etzelmüller Bathen
AU - Julius Janušonis
AU - Tadas Paulauskas
AU - Lukas Razinkovas
PY - 2026
DA - 2026/10/14
PB - arXiv
DO - 10.48550/arxiv.2610.20127
UR - https://arxiv.org/abs/2610.20127
AB - Identification of optically active defects in hexagonal boron nitride (hBN) remains challenging because different defect candidates can produce similar calculated photoluminescence (PL) lineshapes. Here, we demonstrate that force-constant embedding methodology can be extended to calculate high-resolution, vibrationally resolved PL lineshapes in the polar layered material hBN. Benchmarking against the carbon dimer defect, responsible for the 4.1 eV emission, we show that the methodology accurately reproduces the low-energy acoustic phonons and fine spectral features that are inaccessible when using direct supercell calculations. Applying the methodology to neutral carbon trimers (C_2 C_B and C_2 C_N), we find that the calculated PL lineshape and excitation energy of C_2 C_N closely match the low-temperature spectrum of the emitter with a zero-phonon line at 1.54 eV. These results establish high-resolution phonon-sideband modeling as a powerful tool for discriminating among candidate defects in polar materials.
ER -