Tuning of nanodiamond particles' optical properties by structural defects and surface modifications: DFT modelling

In this theoretical paper, we interpret and predict the optical properties of nanodiamond (ND) particles containing different luminescence centres. Specifically, we modelled nitrogen, nickel and chromium embedded into the ND crystal lattice. In the case of nitrogen centres containing ND particles, w...

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Bibliographic Details
Published inJournal of materials chemistry Vol. 21; no. 45; pp. 18248 - 18255
Main Authors Kratochvílová, Irena, Kovalenko, Alexander, Fendrych, František, Petráková, Vladimíra, Záliš, Stanislav, Nesládek, Miloš
Format Journal Article
LanguageEnglish
Published 01.01.2011
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Summary:In this theoretical paper, we interpret and predict the optical properties of nanodiamond (ND) particles containing different luminescence centres. Specifically, we modelled nitrogen, nickel and chromium embedded into the ND crystal lattice. In the case of nitrogen centres containing ND particles, we also studied the effect of various surface terminations (hydrogen and/or oxygen). The main parameters influencing the NDs' optical properties were expressed: structure, lowest lying excitation energy, charge distribution, density of states, components of the main orbitals involved in the excitation processes and interatomic interactions properties. Our specific aim is to describe particularly the connection between the physical/chemical properties of ND point perturbations and the optical properties of the whole system. We studied the impact of surface chemistry (hydrogen vs. oxygen/hydrogen termination) and the kind of the defect (transition metals (Ni, Cr) vs. nonmetals (N)) on the optical properties of diamond nanoparticles.
ISSN:0959-9428
1364-5501
DOI:10.1039/c1jm13525b