| Summary: | Boron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and guidance. First-principles methods such as density functional theory (DFT) are capable of capturing the accurate physical properties of materials. However, they are limited to very small nanoparticle sizes (<2 nm in diameter) due to their computational costs. In this study, we present, for the first time, an important computational approach to DFT calculations for BN materials deposited on different substrates. In particular, we predict the total energy and cohesive energy of a variety of face-centered cubic (FCC) and hexagonal close-packed (HCP) boron nitrides on different substrates (Ni, MoS<sub>2</sub>, and Al<sub>2</sub>O<sub>3</sub>). Hexagonal boron nitride (h-BN) is the most stable phase according to our DFT calculation of cohesive energy. Moreover, an experimental validation equipped with a molecular beam epitaxy system for the epitaxial growth of h-BN nanodots on Ni and MoS<sub>2</sub> substrates is proposed to confirm the results of the DFT calculations in this report.
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