Oral: First-principles study of oxygen-related defects in diamond

We present first-principles density functional theory (DFT) calculations on the electronic structure of oxygen-related defects in diamond, motivated by experimental observations of 543 nm (2.28 eV) photoluminescence signals^[1,2]. Using DFT with a hybrid functional, we compute the electronic structures, formation energies, charge-state transition levels, and atomic configurations of a series of oxygen-related defects, including oxygen-vacancy (OV) complexes and other potential candidates. We also investigate excited states and use configuration coordinate diagrams to propose potential radiative transitions corresponding to the luminescence signals observed in experiments. Our calculations provide insights into the mechanisms underlying the luminescence and its spin dependence.

[1] B. L. Cann, Ph.D. thesis, University of Warwick (2009).

[2] C. B. Hartland, Ph.D. thesis, University of Warwick (2014).