Nucleation Mechanism of Hexagonal Boron Nitride on Diamond (111) and Its Hydrogen-Terminated Surface: A DFT Study

Hexagonal boron nitride (h-BN) has attracted significant attention due to its exceptional properties. Among various substrates used for h-BN growth, diamond emerges as a more promising substrate due to its high-temperature resistance and superior electrical properties. To reveal the nucleation mechanism of h-BN on the diamond (111) surface and the impact of hydrogenation treatment on this process, we explored the adsorption, diffusion, nucleation morphologies, and predicted nucleation pathways in this process using first-principles calculations based on density functional theory (DFT). Our results indicate that N positioned above the first layer of C and B positioned above the second layer of C enhance the stability of BN clusters. During the growth of BN clusters, there is a geometric transformation from chain-like structures to honeycomb-like structures. The proportion of unhybridized sp