Native point defects and impurities in hexagonal boron nitride

Hexagonal boron nitride (h-BN) is a technologically important electronic and dielectric material. Recently, research into this material has intensified due to the discovery of bright single-photon-emitting color centers in the form of point defects, with potential applications in advanced quantum technologies. Despite this technological promise, the defect physics of this material is still largely unexplored. Here, the authors have performed detailed first-principles investigations of the defect properties of h-BN, finding that the defect physics of this material is dictated by impurities, in particular carbon, oxygen, and hydrogen. They show how the defect properties of this material can be selectively engineered by growth or processing conditions. These insights will be fundamental to controlled generation of single-photon emitters and for general defect engineering of this material.