Theoretical study on the effect of H2and NH3on trimethylgallium decomposition process in GaN MOVPE

Soma Sakakibara, Kenta Chokawa, Masaaki Araidai, Akira Kusaba, Yoshihiro Kangawa, Kenji Shiraishi

Research output: Contribution to journalArticlepeer-review


We investigate the decomposition process of trimethylgallium (TMGa) during GaN metal organic vapor phase epitaxy in detail by using ab inito calculations. We analyze the decomposition rate of TMGa by estimating Gibbs energy of activation including H2 as well as NH3 effects. Our obtained main reaction pathway of TMGa decomposition is as follows: Ga(CH3)3 + 3H2 + NH3 → Ga(CH3)2NH2 + 3H2 + CH4 → Ga(CH3)2H + 2H2 + NH3 +CH4 → GaCH3HNH2 + 2H2 + 2CH4 → GaCH3H2 + H2 + NH3 + 2CH4 → GaH2NH2 + H2 + 3CH4 → GaH3 + NH3 + 3CH4. Our proposed TMGa decomposition pathway can represent the actual epitaxial growth phenomenon by considering neither polymerization reactions nor radical reactions, which are now widely adopted in fluid simulations of crystal growth. Moreover, our proposed pathway is in good agreement with the experiments.

Original languageEnglish
Article number045507
JournalJapanese journal of applied physics
Issue number4
Publication statusPublished - Apr 2021

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physics and Astronomy(all)


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