Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe2

We present a multi-scale computational approach to model the gas-phase chemical kinetics for Metal-Organic Chemical Vapor Deposition (MOCVD) of WSe2 using W(CO)6 and H2Se as gas-phase precursors. This framework combines Quantum Mechanical (QM) methods based on Density Functional Theory (DFT), ReaxFF-based reactive molecular dynamics, and Computational Fluid Dynamics (CFD) to efficiently model the gas-phase physiochemical processes leading to...