The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates

Abstract

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, and Al2O3). 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 MoS2 substrates is proposed to confirm the results of the DFT calculations in this report.

Keywords

• boron nitride
• cohesive energy
• density functional theory
• nanodot
• molecular beam epitaxy