Titanium-related color centers in diamond: a density functional theory prediction

Kamil Czelej , Karol Ćwieka , Piotr Śpiewak , Krzysztof Kurzydłowski


Transition metal-related paramagnetic centers in diamond exhibiting bright photoluminescence are increasingly important defects for realizing high quality solid state single photon sources. Recently, advanced ab initio calculations of single nickel-related NE4 (nickel vacancy) and NE8 (nickel vacancy nitrogen) complexes in nanodiamond provided an insight into the nature of optical transitions and demonstrated their potential for in vivo biomarker applications. For other transition metal related defects in diamond, however, a comprehensive understanding of photoluminescence is rather scarce. Here we used first principles, hybrid density functional theory analysis to investigate the electronic structure and magneto optical properties of titanium-related point defects in diamond. Our theoretical results including the paramagnetic S = 1/2 ground state, the calculated zero phonon lines, quasi local vibrational modes associated with Ti atoms, and hyperfine coupling parameters provide strong evidence that the neutral Ti N and TiV N complexes are indeed the experimentally observed N3 (titanium nitrogen) and OK1 (titanium vacancy nitrogen) color centers. In addition, we predicted another low energy excitation in the spin minority channel of the TiV N0 defect that needs further experimental verification and might be an interesting candidate for a robust solid state single color emitter in the near IR region. In the case of a yet unobserved, neutral TiV (titanium vacancy) defect we found a high symmetry D3d configuration in the triplet 3Eu ground state and we calculated the magneto optical parameters to mediate its future identification. We emphasize the possibility of the dynamic Jahn Teller effect for some centers and its impact on the experimentally observed hyperfine structure.
Author Kamil Czelej (FMSE / DMD)
Kamil Czelej,,
- Division of Materials Design
, Karol Ćwieka (FMSE / DMD)
Karol Ćwieka,,
- Division of Materials Design
, Piotr Śpiewak (FMSE / DMD)
Piotr Śpiewak,,
- Division of Materials Design
, Krzysztof Kurzydłowski (FMSE / DMD)
Krzysztof Kurzydłowski,,
- Division of Materials Design
Journal seriesJournal of Materials Chemistry C, ISSN 2050-7526, e-ISSN 2050-7534, (A 40 pkt)
Issue year2018
Publication size in sheets0.5
Keywords in PolishDFT, struktura elektronowa, fosforescencja, defekty, diament
Keywords in EnglishDFT, electronic structure, phosphorescence, defects, diamond
ASJC Classification2505 Materials Chemistry; 1600 General Chemistry
URL https://pubs.rsc.org/en/Content/ArticleLanding/2018/TC/C8TC00097B#!divAbstract
Languageen angielski
19_JMCC_2018.pdf 2.44 MB
Score (nominal)40
ScoreMinisterial score = 40.0, 02-04-2019, ArticleFromJournal
Ministerial score (2013-2016) = 40.0, 02-04-2019, ArticleFromJournal
Publication indicators WoS Citations = 2; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 1.28; WoS Impact Factor: 2017 = 5.976 (2) - 2017=5.688 (5)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.