标题： 氮化硼纤锌矿结构作为潜在的缺陷宿主 显示英文标题

标题： Wurtzite Boron Nitride as a potential defects host

摘要： 纤锌矿氮化硼（wBN）是氮化硼的一种多形体，在高温高压条件下，它是从hBN到cBN转变过程中的中间相。 由于这些极端的合成条件，wBN可能继承了六方相的缺陷，在可见光和紫外光谱范围内都观察到了明亮且稳定的单光子发射器。 虽然hBN和立方氮化硼（cBN）已被广泛研究用于承载量子发射器，但wBN相比之下仍鲜有研究。 在本工作中，我们使用第一性原理杂化DFT计算来研究wBN中关键本征点缺陷的形成能和电子结构，包括硼和氮空位、反位缺陷以及碳杂质，在各种电荷状态下进行研究。 我们的结果揭示了wBN作为光学活性缺陷的坚固平台的潜力。 这些特性使其成为在极端条件下运行的量子技术的有前途的候选材料。 本研究为未来在wBN中缺陷识别和工程方面的实验工作奠定了基础。 显示英文摘要

摘要： 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.