Development of GaN Growth Reaction Model Using Ab Initio Molecular Orbital Calculation and Computational Fluid Dynamics of Metalorganic Vapor-Phase Epitaxy

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Abstract

Simplified reaction models were developed theoretically and experimentally for use in the computational fluid dynamics of Gallium Nitride (GaN) growth in metal organic vapor-phase epitaxy (MOVPE). The activation energy of various elementary reaction pathways in a trimethylgallium/ammonia /hydrogen (Ga(CH3)3/NH3/H2) system were calculated using an ab-initio molecular orbital (MO) method. Then, the dominant steps of the reaction paths and the respective activation energies were obtained using the following reactions: Ga(CH3)3 + NH3 → Ga(CH3)2NH2 (Ea = 1.3 eV), 2Ga(CH3)2NH2 →[Ga(CH3)2NH2 ] 2 + 2CH4 (Ea = 0 eV), Ga(CH3)2NH2 → GaN + 2CH4 (Ea = 3.0 eV). The computational fluid dynamics performed using our reaction-model agreed well with the experimental results for the distribution of the GaN growth rate under this study's growth conditions.

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