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

Boero, Mauro; Bui, Kieu My; Shiraishi, Kenji; Ishisone, Kana; Kangawa, Yoshihiro; Oshiyama, Atsushi

doi:10.1016/j.apsusc.2022.153935

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“…Temperature, one of the key process parameters in reaction kinetics and thermodynamics, affects the chemical reactions and the crystal quality of GaN films. [6][7][8] In a conventional coldwall MOCVD system, there is a large temperature difference between the ceiling and the substrate, with only a heater below the substrate. 9,10 The large temperature gradient is unfavorable for forming a stable temperature boundary layer and a flow field boundary layer due to thermal convection.…”

Section: Introductionmentioning

confidence: 99%

Effects of pressure on GaN growth in a specific warm-wall MOCVD reactor

et al. 2023

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Section: Introductionmentioning

confidence: 99%

Effects of pressure on GaN growth in a specific warm-wall MOCVD reactor

et al. 2023

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Augmentation of the electron counting rule with Ising model

Kawka,

Kempisty,

Sakowski

et al. 2024

Journal of Applied Physics

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The stability of a mixture of two different surface reconstructions is investigated focusing on GaN(0001) surface mixed with Gaad(2×2) and 3Ga-H(2×2) domains using the density functional theory calculations. Since the number of candidate structures is enormous, the structures sampled by Bayesian optimization are analyzed. As a result, the local electron counting (EC) rule alone was found to be insufficient to explain such stability. Then, augmenting the EC rule, a data-driven Ising model is proposed. The model allows the evaluation of the whole enormous number of candidate structures. The approach is expected to be useful for theoretical studies of such mixtures on various semiconductor surfaces.

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

Cited by 2 publications

References 37 publications

Effects of pressure on GaN growth in a specific warm-wall MOCVD reactor

Effects of pressure on GaN growth in a specific warm-wall MOCVD reactor

Augmentation of the electron counting rule with Ising model

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