Identification of defects responsible for optically detected magnetic resonance in hexagonal boron nitride

Abstract: Crystal defects in the two-dimensional insulator hexagonal boron nitride (hBN) can host localised electronic states that are candidates for applications in quantum technology, yet the precise chemical and structural nature of the defects measured in experiments remains unknown. Recently, optically detected magnetic resonance (ODMR) has been measured from defects in hBN for the first time, providing rich information. In one case a tentative assignment has been made to the VB- defect. Here, we report density-functional theory (DFT) calculations of the energetics, zero field splitting parameter, D, and hyperfine coupling tensor, A, that confirm this assignment. We also show that a second ODMR measurement is consistent with the VN- defect. In both cases, the location of the defect at the edge or centre of layers is important. This advances our atomic-scale understanding of crystal defects in hBN, which is necessary for harnessing the potential of these systems for quantum technology applications.