First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy

Kieu My Bui, Jun Ichi Iwata, Yoshihiro Kangawa, Kenji Shiraishi, Yasuteru Shigeta, Atsushi Oshiyama

Research output: Contribution to journalArticle

Abstract

Based on the density functional theory (DFT), we theoretically investigate the growth mechanism of GaN (0001) using the Metal-Organic Vapor-Phase Epitaxy (MOVPE). We first identify the structure of the growing Ga rich GaN (0001) surface, then study the adsorption of NHx (x = 0–3) on such surface. We find that NH2 and NH units spontaneously intervene in the Ga-Ga weak bonds on the Ga-rich GaN (0001) surface. A reaction pathway of decomposition of NH3 on Ga rich surface is revealed. During reaction, N is found to incorporate in the weak Ga-Ga bond and form – Ga – (NH) – Ga – structure. The activation barrier of NH3 is surprisingly small, just 0.63 eV. We also explore the decomposition of NH2 to N to form Ga-N network and find the plausible reaction pathway with the energy barrier of 2 eV. Taking into account the chemical potential of an H2 molecule in the gas phase at the growth temperature, we find that this reaction can be overcome. This NH3 decomposition mechanism and the N incorporation on GaN is a new growth mechanism catalyzed by the growing surface.

Original languageEnglish
Pages (from-to)421-424
Number of pages4
JournalJournal of Crystal Growth
Volume507
DOIs
Publication statusPublished - Feb 1 2019

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Vapor phase epitaxy
Ammonia
vapor phase epitaxy
ammonia
Nitrogen
Metals
Decomposition
decomposition
nitrogen
metals
Chemical potential
Energy barriers
Growth temperature
Density functional theory
Gases
Chemical activation
activation
vapor phases
density functional theory
Adsorption

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy. / Bui, Kieu My; Iwata, Jun Ichi; Kangawa, Yoshihiro; Shiraishi, Kenji; Shigeta, Yasuteru; Oshiyama, Atsushi.

In: Journal of Crystal Growth, Vol. 507, 01.02.2019, p. 421-424.

Research output: Contribution to journalArticle

Bui, Kieu My ; Iwata, Jun Ichi ; Kangawa, Yoshihiro ; Shiraishi, Kenji ; Shigeta, Yasuteru ; Oshiyama, Atsushi. / First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy. In: Journal of Crystal Growth. 2019 ; Vol. 507. pp. 421-424.
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AU - Bui, Kieu My

AU - Iwata, Jun Ichi

AU - Kangawa, Yoshihiro

AU - Shiraishi, Kenji

AU - Shigeta, Yasuteru

AU - Oshiyama, Atsushi

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