Nucleation and growth mechanism of hexagonal boron nitride on metal borides surfaces: A combined theoretical and experimental study

Hexagonal boron nitride (h-BN) is highly regarded in the field of two-dimensional material protection due to its wide band gap, excellent high-temperature stability, outstanding mechanical properties, low dielectric constant, and chemical inertness, demonstrating tremendous application potential. However, achieving large-scale, high-quality, multilayer h-BN film preparation remains a major challenge in the scientific community. To overcome this obstacle, we have combined theoretical calculations with experimental studies, focusing on the growth mechanism of h-BN on different metal borides surfaces. The research results show that the nucleation process of h-BN on Ni₃B (112) surface is more difficult compared to that on Fe₂B (001) surface, resulting in a slower nucleation rate and lower density of h-BN on Ni₃B (112). However, once nucleated successfully on Ni₃B (112) surface, the growth rate of h-BN will significantly accelerate, far exceeding the growth rate on Fe₂B (001) surface. This discovery suggests that although the nucleation process of h-BN on Ni₃B (112) surface is slower, the quality of the grown film is higher. By applying characterization techniques such as scanning electron microscopy (SEM) and Raman spectroscopy, we further validated the predicted results of these theoretical studies. This research not only provides new insights for solving the challenge of preparing high-quality h-BN films but also offers important material foundations for the future technological applications of two-dimensional materials.