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

Khaled A Abdelghafar, Daniel S Choi, Khalid A Askar

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

3 authors.

Khaled A AbdelghafarMechanical and Nuclear Engineering Department, Khalifa University, PO Box 127788, Abu Dhabi, UAE.

Daniel S ChoiMechanical and Nuclear Engineering Department, Khalifa University, PO Box 127788, Abu Dhabi, UAE.

Khalid A AskarMechanical and Nuclear Engineering Department, Khalifa University, PO Box 127788, Abu Dhabi, UAE. khalid.askar@ku.ac.ae.

Funding

Al Ain Holdings, Development of the Emirates Advanced Materials Research Program - Development of New Carbon Allotropes Toward Carbon Oasis Award No. 8434000393

6 · The paper itself

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 NV

Identifiers

PMID40316585

DOI10.1038/s41598-025-96242-w

PMCPMC12048678

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LicenceCC BY-NC-ND

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