Optical Excitations in Bulk Hexagonal Boron Nitride Semiconductor with Spin-Qubit Applications

Hexagonal boron nitride (hBN) has been extensively studied within the past decade, in both the bulk and mono-layer form for its potential applications in quantum technologies. In this study, we present Density-Functional-Theory and GW-BSE calculations for 4 strategically tailored neutral defects in bulk-hBN that include a vacancy and a dopant so that the defected system has the same number of p-electrons as the pristine material. Two of them produce a triplet ground state. We have tested their thermodynamic and dynamical stability via formation energy and phonon calculations. Their electronic properties and optical excitations have been obtained. Our results show that these defects can be potential spin-qubits and/or single photon emitters.