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Communication Dans Un Congrès Année : 2020

Computics Approach toward Clarification of Atomic Reactions during Epitaxial Growth of GaN

Kieu My Bui
  • Fonction : Auteur
Mauro Boero

Résumé

We report first-principles calculations based on the density-functional theory that clarify atomic reactions of ammonia decomposition and subsequent nitrogen incorporation during GaN epitaxial growth. We find that Ga-Ga weak bonds are ubiquitous on Ga-rich growing surface and responsible for the growth reactions. Furthermore, Car-Parrinello Molecular Dynamics simulations predict the existence of 2-dimensional Ga liquid phase, providing new insight into the epitaxial growth. The obtained results are expected to become basics for multiscale growth simulations in future.
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Dates et versions

hal-02994866 , version 1 (02-12-2020)

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Atsushi Oshiyama, Kieu My Bui, Mauro Boero, Yoshihiro Kangawa, Kenji Shiraishi. Computics Approach toward Clarification of Atomic Reactions during Epitaxial Growth of GaN. 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2020, Kobe, Japan. pp.11-14, ⟨10.23919/SISPAD49475.2020.9241682⟩. ⟨hal-02994866⟩

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