Exploration of Defect Engineering in h-BN for Prospective Quantum Electronics

Hexagonal Boron Nitride (h-BN) in its two-dimensional (2D) form emerges as a highly promising material with versatile applications, spanning from photonics to electronics. The identification of distinctive point defects suitable for quantum technology has expedited the advancement of defect engineering within h-BN. Recently it has been utilized to demonstrate photocatalytic, photovoltaic, and photodetection properties. The introduction of these atomic-level imperfections either during the growth of the material or by defect engineering can grant h-BN with fresh sets of physical traits and potential applications. Though there are several experimental analyses to identify the point defects, still the nature and properties of these defects incorporated in h-BN remain unclear. In this work, by utilizing first principle calculations on Boron, Nitrogen, and Di-vacancies, observed their electronic band structure properties in terms of Density of States (DOS). Furthermore, quantum efficiency calculations give more incited evidence of native point defects in which Di-vacancy is the most prominent defect center for emerging applications like photocatalytic and photovoltaic. This study will position vacancies as captivating defect states within h-BN, paving the way for diverse applications in the fields of optoelectronics and quantum technology.