Original paper

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

Volume: 527, Pages: 125247 - 125247
Published: Dec 1, 2019
Abstract
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...
Paper Details
Title
Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe2
Published Date
Dec 1, 2019
Volume
527
Pages
125247 - 125247
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