Quantum Defects and Photoluminescent Centers in Cubic Boron Nitride

Cubic boron nitride is an ultra-wide-band-gap material with excellent thermal and chemical stability, which is promising for applications in high-power electronics, deep-UV optoelectronics, and as a host for quantum defects. Experimental efforts have uncovered a wealth of photoluminescent centers, but their microscopic origin and aptness for quantum applications has not been assessed. We address these issues with first-principles calculations based on hybrid density functional theory. We comment on the microscopic origin of the PF-1 and T centers, and suggest defects with promising properties for quantum technologies.