Unravelling the Epitaxial Growth Mechanism of Hexagonal and Nanoporous Boron Nitride: A First-Principles Microkinetic Model.

ABSTRACT: Understanding the chemical and physical mechanisms at play in 2D materials growth is critical for effective process development of methods such as chemical vapor deposition (CVD) as a toolbox for processing more complex nanostructures and 2D materials. A combination of density functional theory and microkinetic modeling is employed to comprehensively investigate the reaction mechanism governing the epitaxial growth of hexagonal boron nitride (hBN) on Ru(0001) from borazine. This analysis encompasses four key stages prior to the formation of the complete hBN overlayer: (i) adsorption, diffusion and deprotonation of borazine, (ii) dimerization and microkinetic modeling (iii) stability of larger borazine polymers and (iv) formation of nanoporous intermediates. In doing so, the exact deprotona

SUBMITTER: Payne AJR 

PROVIDER: S-EPMC11899527 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature