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• W2896037602 abstract "We report density functional calculations that clarify atom-scale mechanisms of vapor-phase epitaxial growth of GaN with gas sources of trimethylgallium and ammonia. We identify various stable adsorption structures of a Ga atom and NHx molecules (x = 0–3) on GaN(0001) surfaces and find that NH2 and NH units spontaneously intervene in Ga–Ga surface bonds on Ga-rich GaN(0001) surface. We then explore the reaction in which NH3 on the surface is decomposed and becomes an N-incorporated structure, −Ga–(NH)–Ga–, on the Ga-rich GaN(0001) and find that the reaction occurs with the energy barrier of 0.63 eV. Further exploration reveals that a reaction of H2 desorption occurs with the energy barrier of 2 eV, leaving the N atom incorporated in the Ga–N network. This barrier can be overcome when we consider the chemical potential of an H2 molecule in the gas phase at the growth temperature. This N incorporation on GaN is a new growth mechanism catalyzed by the growing surface." @default.
• W2896037602 created "2018-10-26" @default.
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• W2896037602 date "2018-10-09" @default.
• W2896037602 modified "2023-09-30" @default.
• W2896037602 title "Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride" @default.
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• W2896037602 doi "https://doi.org/10.1021/acs.jpcc.8b05682" @default.
• W2896037602 hasPublicationYear "2018" @default.
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