Japanese Journal of Applied Physics ( IF 1.5 ) Pub Date : 2021-04-08 , DOI: 10.35848/1347-4065/abf089 Soma Sakakibara 1 , Kenta Chokawa 2 , Masaaki Araidai 1, 2 , Akira Kusaba 3 , Yoshihiro Kangawa 2, 3 , Kenji Shiraishi 1, 2
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.
中文翻译：
H2和NH3对GaN MOVPE中三甲基镓分解过程影响的理论研究
我们使用 ab inito 计算详细研究了三甲基镓 (TMGa) 在 GaN 金属有机气相外延过程中的分解过程。我们通过估计包括 H 2和 NH 3效应的吉布斯活化能来分析 TMGa 的分解速率。我们得到的TMGa分解的主要反应途径如下： Ga(CH 3 ) 3 +3H 2 +NH 3 →Ga(CH 3 ) 2 NH 2 + 3H 2 +CH 4 →Ga(CH 3 ) 2 H+2H 2 +NH 3 +CH 4 →GaCH 3HNH 2 +2H 2 +2CH 4 →GaCH 3 H 2 +H 2 +NH 3 +2CH 4 →GaH 2 NH 2 +H 2 +3CH 4 →GaH 3 +NH 3 +3CH 4。我们提出的 TMGa 分解途径可以通过既不考虑聚合反应也不考虑自由基反应来代表实际的外延生长现象，这些反应现在在晶体生长的流体模拟中被广泛采用。此外，我们提出的途径与实验非常吻合。
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