An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth

[Display omitted] •Advanced computational methods unveil the GaN epitaxial growth mechanism.•Free-energy landscapes are obtained by effective phase-space sampling.•NH3 decomposition and dissociation generate Ga-N-Ga structures.•Atomistic clarification of reaction processes of NHx on hydrogenated GaN...

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Veröffentlicht in:	Applied surface science 2022-10, Vol.599, p.153935, Article 153935
Hauptverfasser:	Boero, Mauro, My Bui, Kieu, Shiraishi, Kenji, Ishisone, Kana, Kangawa, Yoshihiro, Oshiyama, Atsushi
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences Engineering Sciences Epitaxial Growth First Principles Molecular Dynamics Free-Energy Enhanced Sampling GaN Molecular Modeling Physics
Online-Zugang:	Volltext
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