Exploring Gas-Phase Chemical Reactions in NH 3 /B 2 H 6 Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics.

Hexagonal boron nitride (hBN) has attracted significant attention as a two-dimensional (2D) material due to its unique structure and properties. In this paper, we investigated the gas-phase reactions between B2 H6 and NH3 and the reaction pathways potentially leading to the synthesis of hBN by using ReaxFF-based reactive molecular dynamics (MD) simulations. From the hundreds of chemical reaction pathways observed in these MD simulations, we extracted a highly reduced chemical kinetic model to describe the gas-phase mixture evolution in chemical vapor deposition of hBN using B2 H6 and NH3 as precursors. The intent is to integrate this chemical model into future computational fluid dynamics (CFD) simulations of actual hBN deposition testing and production reactors to provide enhanced insights for experimental synthesis processes and reactor optimization. The chemical model of this study will serve as a stepping stone for large-scale simulations.