Wurtzite Boron Nitride as a potential defects host

Abstract: Wurtzite boron nitride (wBN) is a polymorph of boron nitride and serves as an intermediate phase in the transition from hBN to cBN under high pressure and temperature conditions. Owing to these extreme synthesis conditions, wBN likely inherits defects from hexagonal phase, where bright and stable single-photon emitters have been observed in both the visible and ultraviolet spectral ranges. While hBN and cubic BN (cBN) have been extensively studied for hosting quantum emitters, wBN remains comparatively unexplored. In this work, we use first-principles hybrid DFT calculations to investigate the formation energies and electronic structures of key native point defects in wBN, including boron and nitrogen vacancies, antisites, and carbon impurities, across various charge states. Our results reveal the potential of wBN as a robust platform for optically active defects. These properties make it a promising candidate for quantum technologies operating under extreme conditions. This study lays the groundwork for future experimental efforts in defect identification and engineering in wBN.