Revisiting intrinsic spin defects in hexagonal boron nitride with r2SCAN

Abstract: Hexagonal boron nitride (hBN) is a wide band gap, van der Waals material that is highly promising for solid-state quantum technologies as a host of optically addressable, paramagnetic spin defects. Intrinsic and extrinsic point defects provide a range of emission energies, but the atomic-level structures related to observed transitions are not fully characterised. In this work, intrinsic point defects in bulk hBN are modelled using density functional theory at the level of the meta-generalized gradient approximation (meta-GGA), considering their formation energies, electronic spectra and magnetic properties. The meta-GGA exchange-correlation functional r2SCAN is found to offer a balance between accuracy and computational efficiency for specific properties, while its predictive performance for bound-exciton stability is limited when compared to higher-level hybrid functionals. This implies opportunities for its use in optimised, hierarchical computational defect screening workflows. Under revised criteria, VB-, BN0, Bi+ and Ni+ defects are identified as stable colour centres with zero-phonon emission within technologically desirable wavelengths, making them promising for use in quantum networks and sensors.