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. 2025 May 2;15(1):15334.
doi: 10.1038/s41598-025-96242-w.

Luminescence lineshapes of nitrogen vacancy center in lonsdaleite and dual structure of diamond/lonsdaleite: a DFT study

Khaled A Abdelghafar  1 , Daniel S Choi  1 , Khalid A Askar  2
Affiliations

Luminescence lineshapes of nitrogen vacancy center in lonsdaleite and dual structure of diamond/lonsdaleite: a DFT study

Khaled A Abdelghafar et al. Sci Rep. .

Abstract

Lonsdaleite is a metastable hexagonal allotrope of carbon, which outperforms cubic diamond in terms of mechanical properties. Here, we investigate nitrogen vacancy center (NV) in pure lonsdaleite as well as the dual structure of diamond/lonsdaleite using the density functional theory (DFT). By examining various nitrogen vacancy (NV) center configurations, it was found that off-c-axis defects exhibit distinct elongation in certain bonds and localized strain, leading to shifts in electronic states and stronger electron-phonon interactions. Luminescence analysis highlights differences in zero-phonon line weights, indicating varied dominance of phonon side bands. Furthermore, the findings assert that NV0 and NV- 1 centers in lonsdaleite demonstrate the existence of two non-degenerate excited states (ex & ey) for the off-c-axis defect as a result of C1h symmetry evolution instead of C3v symmetry. Surprisingly, the findings demonstrate that the zero-phonon line (ZPL) falls around ~ 2.38 eV for NV0, which agrees with the reported ZPL of 2.32 eV for NV0 in lonsdaleite from meteorites. Thereby, the current model could interpret the experimental luminescence data of diamond/lonsdaleite dual structure.

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Conflict of interest statement

Declarations. Competing interests: The authors declare no competing interests.

Figures

Fig. 1
Fig. 1
Lonsdaleite/cubic diamond dual structure (a) 4L_D structure with four layers of lonsdaleite marked with yellow, (b) 211L_D structure with two layers and other separate two layers marked with yellow.
Fig. 2
Fig. 2
(a) Defect geometry of on-c-axis NV− 1 center, (b–d) defect geometry of off-c-axis NV− 1 centers.
Fig. 3
Fig. 3
Spectral density function S(ħω) of NV center in pure lonsdaleite (a) off-c-axis NV− 1, (b) on-c-axis NV− 1, (c) NV0.
Fig. 4
Fig. 4
Spectral density function S(ħω) of NV center in 4L_D dual structure (a) NV− 1 in diamond phase (b) on-c-axis NV− 1 in lonsdaleite phase, (c) off-c-axis NV− 1 in lonsdaleite phase, (d) NV0 in diamond phase, (e) NV0 in lonsdaleite phase.
Fig. 5
Fig. 5
Luminescence lineshapes (a) off-c-axis NV− 1 in pure lonsdaleite, (b) on-c-axis NV− 1 in pure lonsdaleite, (c) NV0 in pure lonsdaleite.
Fig. 6
Fig. 6
Luminescence lineshapes of NV center in 4L_D dual structure (a) NV− 1 in diamond phase (b) on-c-axis NV− 1 in lonsdaleite phase, (c) off-c-axis NV− 1 in lonsdaleite phase, (d) NV0 in diamond phase, (e) NV0 in lonsdaleite phase.
Fig. 7
Fig. 7
Calculated luminescence lineshapes of NV center in 211L_D dual structure compared to reported experimental luminescence in meteorites.
See this image and copyright information in PMC

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